1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

C23H27Cl3N8O — CID 58255128

IUPAC1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(C(=O)CN(C)C)CC4)cc3Cl)ncc2Cl)n[nH]1
InChIInChI=1S/C23H27Cl3N8O/c1-13-8-20(32-31-13)29-22-18(26)11-27-23(30-22)28-19-10-16(24)15(9-17(19)25)14-4-6-34(7-5-14)21(35)12-33(2)3/h8-11,14H,4-7,12H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyKHXLCYQLPGUONU-UHFFFAOYSA-N
MW537.88 g/mol
LogP5.22
Rot. Bonds7

About 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 58255128) has the molecular formula C23H27Cl3N8O and a molecular weight of 537.88 g/mol. Its IUPAC name is 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID58255128
Molecular FormulaC23H27Cl3N8O
Molecular Weight537.88 g/mol
Exact Mass536.14
IUPAC Name1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(C(=O)CN(C)C)CC4)cc3Cl)ncc2Cl)n[nH]1
InChIInChI=1S/C23H27Cl3N8O/c1-13-8-20(32-31-13)29-22-18(26)11-27-23(30-22)28-19-10-16(24)15(9-17(19)25)14-4-6-34(7-5-14)21(35)12-33(2)3/h8-11,14H,4-7,12H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyKHXLCYQLPGUONU-UHFFFAOYSA-N
XLogP5.22
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Related Compounds

ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 44612615
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide
CID 67169603
2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal
CID 89112726
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 77483996
5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255081
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]-N-methylacetamide
CID 44612493
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255001
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid
CID 155671589
4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 57405358
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255060
2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone
CID 58255085

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 58255128) is 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is Cc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(C(=O)CN(C)C)CC4)cc3Cl)ncc2Cl)n[nH]1.
What is the InChIKey of 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is KHXLCYQLPGUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N8O/c1-13-8-20(32-31-13)29-22-18(26)11-27-23(30-22)28-19-10-16(24)15(9-17(19)25)14-4-6-34(7-5-14)21(35)12-33(2)3/h8-11,14H,4-7,12H2,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 537.88 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 58255128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).