1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one

C34H40N14O2 — CID 158614459

IUPAC1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one
SMILESCCn1ncc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ncccc65)CC4)ncnc3n2C)c1C.O=c1[nH]c2ncccc2n1C1CCNCC1
InChIInChI=1S/C23H26N10O.C11H14N4O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16)
InChIKeyHXFJTWJOAILSIL-UHFFFAOYSA-N
MW676.79 g/mol
LogP3.08
Rot. Bonds5

About 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 158614459) has the molecular formula C34H40N14O2 and a molecular weight of 676.79 g/mol. Its IUPAC name is 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID158614459
Molecular FormulaC34H40N14O2
Molecular Weight676.79 g/mol
Exact Mass676.35
IUPAC Name1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one
SMILESCCn1ncc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ncccc65)CC4)ncnc3n2C)c1C.O=c1[nH]c2ncccc2n1C1CCNCC1
InChIInChI=1S/C23H26N10O.C11H14N4O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16)
InChIKeyHXFJTWJOAILSIL-UHFFFAOYSA-N
XLogP3.08
TPSA178.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one (CID 158614459) is 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one is CCn1ncc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ncccc65)CC4)ncnc3n2C)c1C.O=c1[nH]c2ncccc2n1C1CCNCC1.
What is the InChIKey of 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is HXFJTWJOAILSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O.C11H14N4O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16).
What are the key properties of 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 676.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 158614459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).