[6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

C27H35N7O2 — CID 138686328

IUPAC[6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(N3CCC(NC4CCOCC4)CC3)nc12
InChIInChI=1S/C27H35N7O2/c1-17(2)24-25(18-13-19(15-35)27-28-16-29-34(27)14-18)31-22-3-4-23(32-26(22)24)33-9-5-20(6-10-33)30-21-7-11-36-12-8-21/h3-4,13-14,16-17,20-21,30-31,35H,5-12,15H2,1-2H3
InChIKeyJRELQGMAHNMJEQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.63
Rot. Bonds6

About [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

[6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (PubChem CID 138686328) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.

Molecular Properties

Compound Name[6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
PubChem CID138686328
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name[6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(N3CCC(NC4CCOCC4)CC3)nc12
InChIInChI=1S/C27H35N7O2/c1-17(2)24-25(18-13-19(15-35)27-28-16-29-34(27)14-18)31-22-3-4-23(32-26(22)24)33-9-5-20(6-10-33)30-21-7-11-36-12-8-21/h3-4,13-14,16-17,20-21,30-31,35H,5-12,15H2,1-2H3
InChIKeyJRELQGMAHNMJEQ-UHFFFAOYSA-N
XLogP3.63
TPSA103.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The IUPAC name of [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (CID 138686328) is [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.
What is the SMILES notation for [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The canonical SMILES for [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is CC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(N3CCC(NC4CCOCC4)CC3)nc12.
What is the InChIKey of [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The InChIKey is JRELQGMAHNMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17(2)24-25(18-13-19(15-35)27-28-16-29-34(27)14-18)31-22-3-4-23(32-26(22)24)33-9-5-20(6-10-33)30-21-7-11-36-12-8-21/h3-4,13-14,16-17,20-21,30-31,35H,5-12,15H2,1-2H3.
What are the key properties of [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
[6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol has a molecular weight of 489.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[4-(oxan-4-ylamino)piperidin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is sourced from PubChem (CID 138686328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).