2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C111H111Cl4N21O15 — CID 158030186

IUPAC2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)N1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccn3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3cccnc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C31H30ClN5O4.2C27H29ClN6O4.C26H23ClN4O3/c1-36(19-27(38)37-14-4-5-15-37)30-25(18-28(39)40)29(32)34-26(35-30)16-20-8-12-24(13-9-20)33-31(41)23-11-10-21-6-2-3-7-22(21)17-23;1-34(16-23(35)30-19-6-2-3-7-19)26-21(14-24(36)37)25(28)32-22(33-26)13-17-8-10-20(11-9-17)31-27(38)18-5-4-12-29-15-18;1-34(16-23(35)30-18-6-2-3-7-18)26-20(15-24(36)37)25(28)32-22(33-26)14-17-9-11-19(12-10-17)31-27(38)21-8-4-5-13-29-21;1-31(2)25-21(15-23(32)33)24(27)29-22(30-25)13-16-7-11-20(12-8-16)28-26(34)19-10-9-17-5-3-4-6-18(17)14-19/h2-3,6-13,17H,4-5,14-16,18-19H2,1H3,(H,33,41)(H,39,40);4-5,8-12,15,19H,2-3,6-7,13-14,16H2,1H3,(H,30,35)(H,31,38)(H,36,37);4-5,8-13,18H,2-3,6-7,14-16H2,1H3,(H,30,35)(H,31,38)(H,36,37);3-12,14H,13,15H2,1-2H3,(H,28,34)(H,32,33)
InChIKeyFHBYCTZXAVSQDB-UHFFFAOYSA-N
MW2121.05 g/mol
LogP16.61
Rot. Bonds36

About 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158030186) has the molecular formula C111H111Cl4N21O15 and a molecular weight of 2121.05 g/mol. Its IUPAC name is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID158030186
Molecular FormulaC111H111Cl4N21O15
Molecular Weight2121.05 g/mol
Exact Mass2117.73
IUPAC Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)N1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccn3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3cccnc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C31H30ClN5O4.2C27H29ClN6O4.C26H23ClN4O3/c1-36(19-27(38)37-14-4-5-15-37)30-25(18-28(39)40)29(32)34-26(35-30)16-20-8-12-24(13-9-20)33-31(41)23-11-10-21-6-2-3-7-22(21)17-23;1-34(16-23(35)30-19-6-2-3-7-19)26-21(14-24(36)37)25(28)32-22(33-26)13-17-8-10-20(11-9-17)31-27(38)18-5-4-12-29-15-18;1-34(16-23(35)30-18-6-2-3-7-18)26-20(15-24(36)37)25(28)32-22(33-26)14-17-9-11-19(12-10-17)31-27(38)21-8-4-5-13-29-21;1-31(2)25-21(15-23(32)33)24(27)29-22(30-25)13-16-7-11-20(12-8-16)28-26(34)19-10-9-17-5-3-4-6-18(17)14-19/h2-3,6-13,17H,4-5,14-16,18-19H2,1H3,(H,33,41)(H,39,40);4-5,8-12,15,19H,2-3,6-7,13-14,16H2,1H3,(H,30,35)(H,31,38)(H,36,37);4-5,8-13,18H,2-3,6-7,14-16H2,1H3,(H,30,35)(H,31,38)(H,36,37);3-12,14H,13,15H2,1-2H3,(H,28,34)(H,32,33)
InChIKeyFHBYCTZXAVSQDB-UHFFFAOYSA-N
XLogP16.61
TPSA485.97 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002121.05
LogP ≤ 516.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158030186) is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)N1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccn3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3cccnc3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is FHBYCTZXAVSQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O4.2C27H29ClN6O4.C26H23ClN4O3/c1-36(19-27(38)37-14-4-5-15-37)30-25(18-28(39)40)29(32)34-26(35-30)16-20-8-12-24(13-9-20)33-31(41)23-11-10-21-6-2-3-7-22(21)17-23;1-34(16-23(35)30-19-6-2-3-7-19)26-21(14-24(36)37)25(28)32-22(33-26)13-17-8-10-20(11-9-17)31-27(38)18-5-4-12-29-15-18;1-34(16-23(35)30-18-6-2-3-7-18)26-20(15-24(36)37)25(28)32-22(33-26)14-17-9-11-19(12-10-17)31-27(38)21-8-4-5-13-29-21;1-31(2)25-21(15-23(32)33)24(27)29-22(30-25)13-16-7-11-20(12-8-16)28-26(34)19-10-9-17-5-3-4-6-18(17)14-19/h2-3,6-13,17H,4-5,14-16,18-19H2,1H3,(H,33,41)(H,39,40);4-5,8-12,15,19H,2-3,6-7,13-14,16H2,1H3,(H,30,35)(H,31,38)(H,36,37);4-5,8-13,18H,2-3,6-7,14-16H2,1H3,(H,30,35)(H,31,38)(H,36,37);3-12,14H,13,15H2,1-2H3,(H,28,34)(H,32,33).
What are the key properties of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2121.05 g/mol, XLogP of 16.61, 36 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(pyridine-3-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158030186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).