N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C25H31ClN8O3S — CID 145195331

IUPACN-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C25H31ClN8O3S/c1-17(2)38(36,37)24-21(5-4-10-27-24)31-23-20(26)15-28-25(32-23)30-19-8-6-18(7-9-19)29-22(35)16-34-13-11-33(3)12-14-34/h4-10,15,17H,11-14,16H2,1-3H3,(H,29,35)(H2,28,30,31,32)
InChIKeyRXTWMKYYEIVORZ-UHFFFAOYSA-N
MW559.10 g/mol
LogP3.38
Rot. Bonds9

About N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 145195331) has the molecular formula C25H31ClN8O3S and a molecular weight of 559.10 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID145195331
Molecular FormulaC25H31ClN8O3S
Molecular Weight559.10 g/mol
Exact Mass558.19
IUPAC NameN-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C25H31ClN8O3S/c1-17(2)38(36,37)24-21(5-4-10-27-24)31-23-20(26)15-28-25(32-23)30-19-8-6-18(7-9-19)29-22(35)16-34-13-11-33(3)12-14-34/h4-10,15,17H,11-14,16H2,1-3H3,(H,29,35)(H2,28,30,31,32)
InChIKeyRXTWMKYYEIVORZ-UHFFFAOYSA-N
XLogP3.38
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
CID 145195305
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-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 58236358
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
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
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 163276236
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
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
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of 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) is N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)ncc1Cl.
What is the InChIKey of N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is RXTWMKYYEIVORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O3S/c1-17(2)38(36,37)24-21(5-4-10-27-24)31-23-20(26)15-28-25(32-23)30-19-8-6-18(7-9-19)29-22(35)16-34-13-11-33(3)12-14-34/h4-10,15,17H,11-14,16H2,1-3H3,(H,29,35)(H2,28,30,31,32).
What are the key properties of N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 559.10 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 145195331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).