N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide

C24H30ClN7O3S2 — CID 145195287

IUPACN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide
SMILESCc1ccc(NC(=O)CN2CCNCC2)cc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H30ClN7O3S2/c1-15(2)37(34,35)23-19(6-11-36-23)29-22-18(25)13-27-24(31-22)30-20-12-17(5-4-16(20)3)28-21(33)14-32-9-7-26-8-10-32/h4-6,11-13,15,26H,7-10,14H2,1-3H3,(H,28,33)(H2,27,29,30,31)
InChIKeyRFZWSGFSAHNKLI-UHFFFAOYSA-N
MW564.14 g/mol
LogP4.01
Rot. Bonds9

About N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide

N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide (PubChem CID 145195287) has the molecular formula C24H30ClN7O3S2 and a molecular weight of 564.14 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide
PubChem CID145195287
Molecular FormulaC24H30ClN7O3S2
Molecular Weight564.14 g/mol
Exact Mass563.15
IUPAC NameN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide
SMILESCc1ccc(NC(=O)CN2CCNCC2)cc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H30ClN7O3S2/c1-15(2)37(34,35)23-19(6-11-36-23)29-22-18(25)13-27-24(31-22)30-20-12-17(5-4-16(20)3)28-21(33)14-32-9-7-26-8-10-32/h4-6,11-13,15,26H,7-10,14H2,1-3H3,(H,28,33)(H2,27,29,30,31)
InChIKeyRFZWSGFSAHNKLI-UHFFFAOYSA-N
XLogP4.01
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.14
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide
CID 145195299
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
CID 145195305
N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195331
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 145195348
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
2-amino-N-[4-[[5-fluoro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 145195215
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
N-(4-chloro-3-methylphenyl)-2-piperazin-1-ylacetamide
CID 45032288
N-(3,4-dimethylphenyl)-2-piperazin-1-ylacetamide;hydrochloride
CID 132965081
N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 58236358

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide (CID 145195287) is N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide is Cc1ccc(NC(=O)CN2CCNCC2)cc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide?
The InChIKey is RFZWSGFSAHNKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O3S2/c1-15(2)37(34,35)23-19(6-11-36-23)29-22-18(25)13-27-24(31-22)30-20-12-17(5-4-16(20)3)28-21(33)14-32-9-7-26-8-10-32/h4-6,11-13,15,26H,7-10,14H2,1-3H3,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide?
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide has a molecular weight of 564.14 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 145195287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).