[1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol

C25H27F2N7O — CID 134326534

IUPAC[1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(N5CCCC(C)(CO)C5)nc4)c3n2)c(F)c1
InChIInChI=1S/C25H27F2N7O/c1-25(14-35)6-3-7-34(13-25)20-5-4-16(11-29-20)22-23-19(32-33-22)12-30-24(31-23)21-17(26)8-15(10-28-2)9-18(21)27/h4-5,8-9,11-12,28,35H,3,6-7,10,13-14H2,1-2H3,(H,32,33)
InChIKeySHHNJNOJPCXDRO-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.68
Rot. Bonds6

About [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol

[1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol (PubChem CID 134326534) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol
PubChem CID134326534
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name[1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(N5CCCC(C)(CO)C5)nc4)c3n2)c(F)c1
InChIInChI=1S/C25H27F2N7O/c1-25(14-35)6-3-7-34(13-25)20-5-4-16(11-29-20)22-23-19(32-33-22)12-30-24(31-23)21-17(26)8-15(10-28-2)9-18(21)27/h4-5,8-9,11-12,28,35H,3,6-7,10,13-14H2,1-2H3,(H,32,33)
InChIKeySHHNJNOJPCXDRO-UHFFFAOYSA-N
XLogP3.68
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol?
The IUPAC name of [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol (CID 134326534) is [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol is CNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(N5CCCC(C)(CO)C5)nc4)c3n2)c(F)c1.
What is the InChIKey of [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol?
The InChIKey is SHHNJNOJPCXDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-25(14-35)6-3-7-34(13-25)20-5-4-16(11-29-20)22-23-19(32-33-22)12-30-24(31-23)21-17(26)8-15(10-28-2)9-18(21)27/h4-5,8-9,11-12,28,35H,3,6-7,10,13-14H2,1-2H3,(H,32,33).
What are the key properties of [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol?
[1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol has a molecular weight of 479.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 134326534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).