1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine

C30H37N9O — CID 138686887

IUPAC1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine
SMILESCOc1ncc(CN(C)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1
InChIInChI=1S/C30H37N9O/c1-18(2)26-27(23-16-39-29(33-17-34-39)20(4)19(23)3)35-24-7-8-25(36-28(24)26)38-11-9-22(10-12-38)37(5)15-21-13-31-30(40-6)32-14-21/h7-8,13-14,16-18,22,35H,9-12,15H2,1-6H3
InChIKeyQNBVVMMTHIWRDR-UHFFFAOYSA-N
MW539.69 g/mol
LogP4.91
Rot. Bonds7

About 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine

1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine (PubChem CID 138686887) has the molecular formula C30H37N9O and a molecular weight of 539.69 g/mol. Its IUPAC name is 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine
PubChem CID138686887
Molecular FormulaC30H37N9O
Molecular Weight539.69 g/mol
Exact Mass539.31
IUPAC Name1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine
SMILESCOc1ncc(CN(C)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1
InChIInChI=1S/C30H37N9O/c1-18(2)26-27(23-16-39-29(33-17-34-39)20(4)19(23)3)35-24-7-8-25(36-28(24)26)38-11-9-22(10-12-38)37(5)15-21-13-31-30(40-6)32-14-21/h7-8,13-14,16-18,22,35H,9-12,15H2,1-6H3
InChIKeyQNBVVMMTHIWRDR-UHFFFAOYSA-N
XLogP4.91
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.69
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine (CID 138686887) is 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine is COc1ncc(CN(C)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1.
What is the InChIKey of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine?
The InChIKey is QNBVVMMTHIWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O/c1-18(2)26-27(23-16-39-29(33-17-34-39)20(4)19(23)3)35-24-7-8-25(36-28(24)26)38-11-9-22(10-12-38)37(5)15-21-13-31-30(40-6)32-14-21/h7-8,13-14,16-18,22,35H,9-12,15H2,1-6H3.
What are the key properties of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine?
1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine has a molecular weight of 539.69 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 138686887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).