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

C25H32ClN7O3S2 — CID 145195257

IUPACN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H32ClN7O3S2/c1-16(2)38(35,36)24-20(7-12-37-24)29-23-19(26)14-27-25(31-23)30-21-13-18(6-5-17(21)3)28-22(34)15-33-10-8-32(4)9-11-33/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,28,34)(H2,27,29,30,31)
InChIKeyPVADGOTYQKXEGY-UHFFFAOYSA-N
MW578.16 g/mol
LogP4.36
Rot. Bonds9

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

N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 145195257) has the molecular formula C25H32ClN7O3S2 and a molecular weight of 578.16 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-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID145195257
Molecular FormulaC25H32ClN7O3S2
Molecular Weight578.16 g/mol
Exact Mass577.17
IUPAC NameN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H32ClN7O3S2/c1-16(2)38(35,36)24-20(7-12-37-24)29-23-19(26)14-27-25(31-23)30-21-13-18(6-5-17(21)3)28-22(34)15-33-10-8-32(4)9-11-33/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,28,34)(H2,27,29,30,31)
InChIKeyPVADGOTYQKXEGY-UHFFFAOYSA-N
XLogP4.36
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.16
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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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-piperazin-1-ylacetamide
CID 145195287
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-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195331
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
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
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
CID 145195305
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-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 58236358
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide
CID 158649419

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-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of 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) is N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide.
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-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide is Cc1ccc(NC(=O)CN2CCN(C)CC2)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-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is PVADGOTYQKXEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O3S2/c1-16(2)38(35,36)24-20(7-12-37-24)29-23-19(26)14-27-25(31-23)30-21-13-18(6-5-17(21)3)28-22(34)15-33-10-8-32(4)9-11-33/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,28,34)(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-(4-methylpiperazin-1-yl)acetamide?
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 578.16 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 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-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 145195257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).