2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate

C79H106Cl3N15O9 — CID 158021322

IUPAC2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NCC3CCCCC3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)CC(=O)NC1CCCC1.COC(=O)Cc1c(Cl)nc(Cc2ccc(NCC3CCCCC3)cc2)nc1N(C)CC(=O)NC1CCCC1
InChIInChI=1S/C29H40ClN5O3.C28H38ClN5O3.C22H28ClN5O3/c1-35(19-26(36)32-23-10-6-7-11-23)29-24(17-27(37)38-2)28(30)33-25(34-29)16-20-12-14-22(15-13-20)31-18-21-8-4-3-5-9-21;1-34(18-25(35)31-22-9-5-6-10-22)28-23(16-26(36)37)27(29)32-24(33-28)15-19-11-13-21(14-12-19)30-17-20-7-3-2-4-8-20;1-28(13-19(29)25-16-5-3-4-6-16)22-17(12-20(30)31-2)21(23)26-18(27-22)11-14-7-9-15(24)10-8-14/h12-15,21,23,31H,3-11,16-19H2,1-2H3,(H,32,36);11-14,20,22,30H,2-10,15-18H2,1H3,(H,31,35)(H,36,37);7-10,16H,3-6,11-13,24H2,1-2H3,(H,25,29)
InChIKeyFGCCUCUFXRSYPV-UHFFFAOYSA-N
MW1516.17 g/mol
LogP12.27
Rot. Bonds30

About 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate

2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate (PubChem CID 158021322) has the molecular formula C79H106Cl3N15O9 and a molecular weight of 1516.17 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate
PubChem CID158021322
Molecular FormulaC79H106Cl3N15O9
Molecular Weight1516.17 g/mol
Exact Mass1513.74
IUPAC Name2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NCC3CCCCC3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)CC(=O)NC1CCCC1.COC(=O)Cc1c(Cl)nc(Cc2ccc(NCC3CCCCC3)cc2)nc1N(C)CC(=O)NC1CCCC1
InChIInChI=1S/C29H40ClN5O3.C28H38ClN5O3.C22H28ClN5O3/c1-35(19-26(36)32-23-10-6-7-11-23)29-24(17-27(37)38-2)28(30)33-25(34-29)16-20-12-14-22(15-13-20)31-18-21-8-4-3-5-9-21;1-34(18-25(35)31-22-9-5-6-10-22)28-23(16-26(36)37)27(29)32-24(33-28)15-19-11-13-21(14-12-19)30-17-20-7-3-2-4-8-20;1-28(13-19(29)25-16-5-3-4-6-16)22-17(12-20(30)31-2)21(23)26-18(27-22)11-14-7-9-15(24)10-8-14/h12-15,21,23,31H,3-11,16-19H2,1-2H3,(H,32,36);11-14,20,22,30H,2-10,15-18H2,1H3,(H,31,35)(H,36,37);7-10,16H,3-6,11-13,24H2,1-2H3,(H,25,29)
InChIKeyFGCCUCUFXRSYPV-UHFFFAOYSA-N
XLogP12.27
TPSA314.34 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001516.17
LogP ≤ 512.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate with MolForge

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Related Compounds

2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11250253
ethane;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[2-(cyclopentylamino)prop-2-enylamino]pyrimidin-5-yl]acetate
CID 142959734
[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
CID 91025892
2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 89021167
2-(4-aminophenyl)-N-cyclobutylacetamide
CID 62416481
4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 173195898
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 79555514
methyl 2-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]acetate
CID 55028611
2-(4-aminophenyl)-N-(cyclopentylmethyl)acetamide
CID 43370694
2-[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 63728145
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
CID 943661

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate?
The IUPAC name of 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate (CID 158021322) is 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate?
The canonical SMILES for 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NCC3CCCCC3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)CC(=O)NC1CCCC1.COC(=O)Cc1c(Cl)nc(Cc2ccc(NCC3CCCCC3)cc2)nc1N(C)CC(=O)NC1CCCC1.
What is the InChIKey of 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate?
The InChIKey is FGCCUCUFXRSYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN5O3.C28H38ClN5O3.C22H28ClN5O3/c1-35(19-26(36)32-23-10-6-7-11-23)29-24(17-27(37)38-2)28(30)33-25(34-29)16-20-12-14-22(15-13-20)31-18-21-8-4-3-5-9-21;1-34(18-25(35)31-22-9-5-6-10-22)28-23(16-26(36)37)27(29)32-24(33-28)15-19-11-13-21(14-12-19)30-17-20-7-3-2-4-8-20;1-28(13-19(29)25-16-5-3-4-6-16)22-17(12-20(30)31-2)21(23)26-18(27-22)11-14-7-9-15(24)10-8-14/h12-15,21,23,31H,3-11,16-19H2,1-2H3,(H,32,36);11-14,20,22,30H,2-10,15-18H2,1H3,(H,31,35)(H,36,37);7-10,16H,3-6,11-13,24H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate?
2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate has a molecular weight of 1516.17 g/mol, XLogP of 12.27, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-2-[[4-(cyclohexylmethylamino)phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetate is sourced from PubChem (CID 158021322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).