6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid

C35H36N8O2 — CID 172558456

IUPAC6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(C4CC4)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H36N8O2/c1-20-27(17-40-43(20)18-35-12-21-8-22(13-35)10-23(9-21)14-35)28-16-38-33-31(30(28)34(44)45)39-19-42(33)25-11-26(24-5-6-24)32(37-15-25)41-29-4-2-3-7-36-29/h2-4,7,11,15-17,19,21-24H,5-6,8-10,12-14,18H2,1H3,(H,44,45)(H,36,37,41)
InChIKeyVZFSSCCBQYOLIQ-UHFFFAOYSA-N
MW600.73 g/mol
LogP6.92
Rot. Bonds8

About 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 172558456) has the molecular formula C35H36N8O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
PubChem CID172558456
Molecular FormulaC35H36N8O2
Molecular Weight600.73 g/mol
Exact Mass600.30
IUPAC Name6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(C4CC4)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H36N8O2/c1-20-27(17-40-43(20)18-35-12-21-8-22(13-35)10-23(9-21)14-35)28-16-38-33-31(30(28)34(44)45)39-19-42(33)25-11-26(24-5-6-24)32(37-15-25)41-29-4-2-3-7-36-29/h2-4,7,11,15-17,19,21-24H,5-6,8-10,12-14,18H2,1H3,(H,44,45)(H,36,37,41)
InChIKeyVZFSSCCBQYOLIQ-UHFFFAOYSA-N
XLogP6.92
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid with MolForge

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Related Compounds

CID 71525361
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CID 71525522
CID 71525522
CID 71525711
CID 71525711
CID 71525712
CID 71525712
CID 71525713
CID 71525713
CID 71526081
CID 71526081
CID 71526262
CID 71526262
CID 71526263
CID 71526263
CID 71526353
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CID 71526355
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CID 86682734
CID 86682734

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (CID 172558456) is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(C4CC4)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is VZFSSCCBQYOLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O2/c1-20-27(17-40-43(20)18-35-12-21-8-22(13-35)10-23(9-21)14-35)28-16-38-33-31(30(28)34(44)45)39-19-42(33)25-11-26(24-5-6-24)32(37-15-25)41-29-4-2-3-7-36-29/h2-4,7,11,15-17,19,21-24H,5-6,8-10,12-14,18H2,1H3,(H,44,45)(H,36,37,41).
What are the key properties of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid?
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 600.73 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 172558456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).