bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C93H121Cl2N17O9S3 — CID 157282007

IUPACbis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(C)c(-c2ccnc(N3CCN(C)CC3)c2)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C33H41N7O3S.2C30H40ClN5O3S/c1-7-43-29-18-23(4)26(25-12-13-34-31(19-25)40-16-14-39(6)15-17-40)20-28(29)37-33-35-21-24(5)32(38-33)36-27-10-8-9-11-30(27)44(41,42)22(2)3;2*1-18(2)39-27-16-23(21-11-13-22(32-6)14-12-21)20(5)15-26(27)35-30-33-17-24(31)29(36-30)34-25-9-7-8-10-28(25)40(37,38)19(3)4/h8-13,18-22H,7,14-17H2,1-6H3,(H2,35,36,37,38);2*7-10,15-19,21-22,32H,11-14H2,1-6H3,(H2,33,34,35,36)
InChIKeyAZTSVMBPPYSBDF-UHFFFAOYSA-N
MW1788.21 g/mol
LogP20.26
Rot. Bonds30

About bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 157282007) has the molecular formula C93H121Cl2N17O9S3 and a molecular weight of 1788.21 g/mol. Its IUPAC name is bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Namebis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID157282007
Molecular FormulaC93H121Cl2N17O9S3
Molecular Weight1788.21 g/mol
Exact Mass1785.81
IUPAC Namebis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(C)c(-c2ccnc(N3CCN(C)CC3)c2)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C33H41N7O3S.2C30H40ClN5O3S/c1-7-43-29-18-23(4)26(25-12-13-34-31(19-25)40-16-14-39(6)15-17-40)20-28(29)37-33-35-21-24(5)32(38-33)36-27-10-8-9-11-30(27)44(41,42)22(2)3;2*1-18(2)39-27-16-23(21-11-13-22(32-6)14-12-21)20(5)15-26(27)35-30-33-17-24(31)29(36-30)34-25-9-7-8-10-28(25)40(37,38)19(3)4/h8-13,18-22H,7,14-17H2,1-6H3,(H2,35,36,37,38);2*7-10,15-19,21-22,32H,11-14H2,1-6H3,(H2,33,34,35,36)
InChIKeyAZTSVMBPPYSBDF-UHFFFAOYSA-N
XLogP20.26
TPSA323.06 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.21
LogP ≤ 520.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 157282007) is bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCOc1cc(C)c(-c2ccnc(N3CCN(C)CC3)c2)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.
What is the InChIKey of bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is AZTSVMBPPYSBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3S.2C30H40ClN5O3S/c1-7-43-29-18-23(4)26(25-12-13-34-31(19-25)40-16-14-39(6)15-17-40)20-28(29)37-33-35-21-24(5)32(38-33)36-27-10-8-9-11-30(27)44(41,42)22(2)3;2*1-18(2)39-27-16-23(21-11-13-22(32-6)14-12-21)20(5)15-26(27)35-30-33-17-24(31)29(36-30)34-25-9-7-8-10-28(25)40(37,38)19(3)4/h8-13,18-22H,7,14-17H2,1-6H3,(H2,35,36,37,38);2*7-10,15-19,21-22,32H,11-14H2,1-6H3,(H2,33,34,35,36).
What are the key properties of bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1788.21 g/mol, XLogP of 20.26, 30 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2-N-[2-ethoxy-4-methyl-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157282007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).