5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

C23H29ClN6O3S2 — CID 129120281

IUPAC5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H29ClN6O3S2/c1-15(2)35(31,32)22-19(7-12-34-22)26-21-17(24)14-25-23(28-21)27-18-6-5-16(13-20(18)33-4)30-10-8-29(3)9-11-30/h5-7,12-15H,8-11H2,1-4H3,(H2,25,26,27,28)
InChIKeyYHOKTUCSWWTBQW-UHFFFAOYSA-N
MW537.11 g/mol
LogP4.62
Rot. Bonds8

About 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (PubChem CID 129120281) has the molecular formula C23H29ClN6O3S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
PubChem CID129120281
Molecular FormulaC23H29ClN6O3S2
Molecular Weight537.11 g/mol
Exact Mass536.14
IUPAC Name5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H29ClN6O3S2/c1-15(2)35(31,32)22-19(7-12-34-22)26-21-17(24)14-25-23(28-21)27-18-6-5-16(13-20(18)33-4)30-10-8-29(3)9-11-30/h5-7,12-15H,8-11H2,1-4H3,(H2,25,26,27,28)
InChIKeyYHOKTUCSWWTBQW-UHFFFAOYSA-N
XLogP4.62
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.11
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 164608735
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195257
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 145195348
5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146622832
5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
CID 167437039

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine (CID 129120281) is 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
The InChIKey is YHOKTUCSWWTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3S2/c1-15(2)35(31,32)22-19(7-12-34-22)26-21-17(24)14-25-23(28-21)27-18-6-5-16(13-20(18)33-4)30-10-8-29(3)9-11-30/h5-7,12-15H,8-11H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 537.11 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).