2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C82H78Cl5N13O10 — CID 158728981

IUPAC2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc1N1CCCC1
InChIInChI=1S/C32H32ClN5O4.C26H25ClN4O3.C24H21Cl3N4O3/c1-38(19-28(39)34-24-8-4-5-9-24)31-26(18-29(40)41)30(33)36-27(37-31)16-20-10-14-25(15-11-20)35-32(42)23-13-12-21-6-2-3-7-22(21)17-23;27-25-21(17-24(33)34)26(31-14-4-5-15-31)30-22(29-25)16-19-8-11-20(12-9-19)28-23(32)13-10-18-6-2-1-3-7-18;25-18-8-5-15(12-19(18)26)24(34)28-16-6-3-14(4-7-16)11-20-29-22(27)17(13-21(32)33)23(30-20)31-9-1-2-10-31/h2-3,6-7,10-15,17,24H,4-5,8-9,16,18-19H2,1H3,(H,34,39)(H,35,42)(H,40,41);1-3,6-13H,4-5,14-17H2,(H,28,32)(H,33,34);3-8,12H,1-2,9-11,13H2,(H,28,34)(H,32,33)/b;13-10+;
InChIKeyIKWAKLKMMOYCCW-OXEOGTFPSA-N
MW1582.87 g/mol
LogP15.36
Rot. Bonds25

About 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 158728981) has the molecular formula C82H78Cl5N13O10 and a molecular weight of 1582.87 g/mol. Its IUPAC name is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID158728981
Molecular FormulaC82H78Cl5N13O10
Molecular Weight1582.87 g/mol
Exact Mass1579.44
IUPAC Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc1N1CCCC1
InChIInChI=1S/C32H32ClN5O4.C26H25ClN4O3.C24H21Cl3N4O3/c1-38(19-28(39)34-24-8-4-5-9-24)31-26(18-29(40)41)30(33)36-27(37-31)16-20-10-14-25(15-11-20)35-32(42)23-13-12-21-6-2-3-7-22(21)17-23;27-25-21(17-24(33)34)26(31-14-4-5-15-31)30-22(29-25)16-19-8-11-20(12-9-19)28-23(32)13-10-18-6-2-1-3-7-18;25-18-8-5-15(12-19(18)26)24(34)28-16-6-3-14(4-7-16)11-20-29-22(27)17(13-21(32)33)23(30-20)31-9-1-2-10-31/h2-3,6-7,10-15,17,24H,4-5,8-9,16,18-19H2,1H3,(H,34,39)(H,35,42)(H,40,41);1-3,6-13H,4-5,14-17H2,(H,28,32)(H,33,34);3-8,12H,1-2,9-11,13H2,(H,28,34)(H,32,33)/b;13-10+;
InChIKeyIKWAKLKMMOYCCW-OXEOGTFPSA-N
XLogP15.36
TPSA315.36 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001582.87
LogP ≤ 515.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-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-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 158728981) is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc1N1CCCC1.
What is the InChIKey of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is IKWAKLKMMOYCCW-OXEOGTFPSA-N. The full InChI is InChI=1S/C32H32ClN5O4.C26H25ClN4O3.C24H21Cl3N4O3/c1-38(19-28(39)34-24-8-4-5-9-24)31-26(18-29(40)41)30(33)36-27(37-31)16-20-10-14-25(15-11-20)35-32(42)23-13-12-21-6-2-3-7-22(21)17-23;27-25-21(17-24(33)34)26(31-14-4-5-15-31)30-22(29-25)16-19-8-11-20(12-9-19)28-23(32)13-10-18-6-2-1-3-7-18;25-18-8-5-15(12-19(18)26)24(34)28-16-6-3-14(4-7-16)11-20-29-22(27)17(13-21(32)33)23(30-20)31-9-1-2-10-31/h2-3,6-7,10-15,17,24H,4-5,8-9,16,18-19H2,1H3,(H,34,39)(H,35,42)(H,40,41);1-3,6-13H,4-5,14-17H2,(H,28,32)(H,33,34);3-8,12H,1-2,9-11,13H2,(H,28,34)(H,32,33)/b;13-10+;.
What are the key properties of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 1582.87 g/mol, XLogP of 15.36, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158728981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).