5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide

C103H138Cl3N19O12S3 — CID 157063040

IUPAC5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC[C@@H](N2CCN(C)CC2)CC1.CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC[C@H](N2CCN(C)CC2)CC1.COCCN(C)C1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/2C35H46ClN7O4S.C33H46ClN5O4S/c2*1-22(2)47-31-20-26(24-11-13-25(14-12-24)43-17-15-42(6)16-18-43)27(34(44)37-5)19-30(31)40-35-38-21-28(36)33(41-35)39-29-9-7-8-10-32(29)48(45,46)23(3)4;1-21(2)43-30-19-26(24-12-14-25(15-13-24)39(6)16-17-42-7)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-10-8-9-11-31(28)44(40,41)22(3)4/h2*7-11,19-23,25H,12-18H2,1-6H3,(H,37,44)(H2,38,39,40,41);8-11,18-22,24-25H,12-17H2,1-7H3,(H2,35,36,37,38)/t2*25-;/m10./s1
InChIKeyABNVRAFNAHLDCM-GXNIFFBWSA-N
MW2036.92 g/mol
LogP19.76
Rot. Bonds35

About 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide

5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide (PubChem CID 157063040) has the molecular formula C103H138Cl3N19O12S3 and a molecular weight of 2036.92 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide
PubChem CID157063040
Molecular FormulaC103H138Cl3N19O12S3
Molecular Weight2036.92 g/mol
Exact Mass2033.90
IUPAC Name5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC[C@@H](N2CCN(C)CC2)CC1.CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC[C@H](N2CCN(C)CC2)CC1.COCCN(C)C1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/2C35H46ClN7O4S.C33H46ClN5O4S/c2*1-22(2)47-31-20-26(24-11-13-25(14-12-24)43-17-15-42(6)16-18-43)27(34(44)37-5)19-30(31)40-35-38-21-28(36)33(41-35)39-29-9-7-8-10-32(29)48(45,46)23(3)4;1-21(2)43-30-19-26(24-12-14-25(15-13-24)39(6)16-17-42-7)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-10-8-9-11-31(28)44(40,41)22(3)4/h2*7-11,19-23,25H,12-18H2,1-6H3,(H,37,44)(H2,38,39,40,41);8-11,18-22,24-25H,12-17H2,1-7H3,(H2,35,36,37,38)/t2*25-;/m10./s1
InChIKeyABNVRAFNAHLDCM-GXNIFFBWSA-N
XLogP19.76
TPSA363.26 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002036.92
LogP ≤ 519.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide (CID 157063040) is 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC[C@@H](N2CCN(C)CC2)CC1.CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC[C@H](N2CCN(C)CC2)CC1.COCCN(C)C1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.
What is the InChIKey of 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide?
The InChIKey is ABNVRAFNAHLDCM-GXNIFFBWSA-N. The full InChI is InChI=1S/2C35H46ClN7O4S.C33H46ClN5O4S/c2*1-22(2)47-31-20-26(24-11-13-25(14-12-24)43-17-15-42(6)16-18-43)27(34(44)37-5)19-30(31)40-35-38-21-28(36)33(41-35)39-29-9-7-8-10-32(29)48(45,46)23(3)4;1-21(2)43-30-19-26(24-12-14-25(15-13-24)39(6)16-17-42-7)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-10-8-9-11-31(28)44(40,41)22(3)4/h2*7-11,19-23,25H,12-18H2,1-6H3,(H,37,44)(H2,38,39,40,41);8-11,18-22,24-25H,12-17H2,1-7H3,(H2,35,36,37,38)/t2*25-;/m10./s1.
What are the key properties of 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide?
5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide has a molecular weight of 2036.92 g/mol, XLogP of 19.76, 35 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4R)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 157063040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).