2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide

C17H20N4O2 — CID 166783505

IUPAC2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC1=C(n2c(N)c(C(N)=O)c3cc(C)cnc32)[C@H](C)CC=C1O
InChIInChI=1S/C17H20N4O2/c1-8-6-11-13(16(19)23)15(18)21(17(11)20-7-8)14-9(2)4-5-12(22)10(14)3/h5-7,9,22H,4,18H2,1-3H3,(H2,19,23)/t9-/m1/s1
InChIKeyJPLIEWVTXILNTP-SECBINFHSA-N
MW312.37 g/mol
LogP2.74
Rot. Bonds2

About 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide

2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166783505) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166783505
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC1=C(n2c(N)c(C(N)=O)c3cc(C)cnc32)[C@H](C)CC=C1O
InChIInChI=1S/C17H20N4O2/c1-8-6-11-13(16(19)23)15(18)21(17(11)20-7-8)14-9(2)4-5-12(22)10(14)3/h5-7,9,22H,4,18H2,1-3H3,(H2,19,23)/t9-/m1/s1
InChIKeyJPLIEWVTXILNTP-SECBINFHSA-N
XLogP2.74
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 166783505) is 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide is CC1=C(n2c(N)c(C(N)=O)c3cc(C)cnc32)[C@H](C)CC=C1O.
What is the InChIKey of 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is JPLIEWVTXILNTP-SECBINFHSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-8-6-11-13(16(19)23)15(18)21(17(11)20-7-8)14-9(2)4-5-12(22)10(14)3/h5-7,9,22H,4,18H2,1-3H3,(H2,19,23)/t9-/m1/s1.
What are the key properties of 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(6R)-3-hydroxy-2,6-dimethylcyclohexa-1,3-dien-1-yl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166783505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).