5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine

C28H36ClN11O2S — CID 155688560

IUPAC5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1
InChIInChI=1S/C28H36ClN11O2S/c1-20-25(5-4-23(33-20)17-38-12-10-36(2)11-13-38)40-16-21(14-32-40)27-24(29)15-30-28(35-27)34-22-6-8-39(9-7-22)43(41,42)26-18-37(3)19-31-26/h4-5,14-16,18-19,22H,6-13,17H2,1-3H3,(H,30,34,35)
InChIKeyJPBBIWLPVMCHLS-UHFFFAOYSA-N
MW626.19 g/mol
LogP2.43
Rot. Bonds8

About 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine

5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 155688560) has the molecular formula C28H36ClN11O2S and a molecular weight of 626.19 g/mol. Its IUPAC name is 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID155688560
Molecular FormulaC28H36ClN11O2S
Molecular Weight626.19 g/mol
Exact Mass625.25
IUPAC Name5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1
InChIInChI=1S/C28H36ClN11O2S/c1-20-25(5-4-23(33-20)17-38-12-10-36(2)11-13-38)40-16-21(14-32-40)27-24(29)15-30-28(35-27)34-22-6-8-39(9-7-22)43(41,42)26-18-37(3)19-31-26/h4-5,14-16,18-19,22H,6-13,17H2,1-3H3,(H,30,34,35)
InChIKeyJPBBIWLPVMCHLS-UHFFFAOYSA-N
XLogP2.43
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine (CID 155688560) is 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine is Cc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1.
What is the InChIKey of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is JPBBIWLPVMCHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN11O2S/c1-20-25(5-4-23(33-20)17-38-12-10-36(2)11-13-38)40-16-21(14-32-40)27-24(29)15-30-28(35-27)34-22-6-8-39(9-7-22)43(41,42)26-18-37(3)19-31-26/h4-5,14-16,18-19,22H,6-13,17H2,1-3H3,(H,30,34,35).
What are the key properties of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 626.19 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155688560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).