2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

C16H24ClN7O3S — CID 78132612

IUPAC2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCS(=O)(=O)N1CCCCC1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl
InChIInChI=1S/C16H24ClN7O3S/c1-28(26,27)24-5-3-2-4-13(24)9-18-15-14(17)10-19-16(22-15)21-12-8-20-23(11-12)6-7-25/h8,10-11,13,25H,2-7,9H2,1H3,(H2,18,19,21,22)
InChIKeyBLZSSTQQSKUJMF-UHFFFAOYSA-N
MW429.93 g/mol
LogP1.29
Rot. Bonds8

About 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 78132612) has the molecular formula C16H24ClN7O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
PubChem CID78132612
Molecular FormulaC16H24ClN7O3S
Molecular Weight429.93 g/mol
Exact Mass429.13
IUPAC Name2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCS(=O)(=O)N1CCCCC1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl
InChIInChI=1S/C16H24ClN7O3S/c1-28(26,27)24-5-3-2-4-13(24)9-18-15-14(17)10-19-16(22-15)21-12-8-20-23(11-12)6-7-25/h8,10-11,13,25H,2-7,9H2,1H3,(H2,18,19,21,22)
InChIKeyBLZSSTQQSKUJMF-UHFFFAOYSA-N
XLogP1.29
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 78132612) is 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is CS(=O)(=O)N1CCCCC1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is BLZSSTQQSKUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN7O3S/c1-28(26,27)24-5-3-2-4-13(24)9-18-15-14(17)10-19-16(22-15)21-12-8-20-23(11-12)6-7-25/h8,10-11,13,25H,2-7,9H2,1H3,(H2,18,19,21,22).
What are the key properties of 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 429.93 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 78132612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).