1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C24H24N8O2 — CID 143791445

IUPAC1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESC=C/C=C\c1c(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn2)cnn1C
InChIInChI=1S/C24H24N8O2/c1-3-4-6-19-17(14-28-30(19)2)22(33)18-13-21(27-15-26-18)31-11-8-16(9-12-31)32-20-7-5-10-25-23(20)29-24(32)34/h3-7,10,13-16H,1,8-9,11-12H2,2H3,(H,25,29,34)/b6-4-
InChIKeyAQORSEQUZFMEIO-XQRVVYSFSA-N
MW456.51 g/mol
LogP2.52
Rot. Bonds6

About 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 143791445) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID143791445
Molecular FormulaC24H24N8O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESC=C/C=C\c1c(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn2)cnn1C
InChIInChI=1S/C24H24N8O2/c1-3-4-6-19-17(14-28-30(19)2)22(33)18-13-21(27-15-26-18)31-11-8-16(9-12-31)32-20-7-5-10-25-23(20)29-24(32)34/h3-7,10,13-16H,1,8-9,11-12H2,2H3,(H,25,29,34)/b6-4-
InChIKeyAQORSEQUZFMEIO-XQRVVYSFSA-N
XLogP2.52
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 143791445) is 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is C=C/C=C\c1c(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn2)cnn1C.
What is the InChIKey of 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is AQORSEQUZFMEIO-XQRVVYSFSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-3-4-6-19-17(14-28-30(19)2)22(33)18-13-21(27-15-26-18)31-11-8-16(9-12-31)32-20-7-5-10-25-23(20)29-24(32)34/h3-7,10,13-16H,1,8-9,11-12H2,2H3,(H,25,29,34)/b6-4-.
What are the key properties of 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 456.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[5-[(1Z)-buta-1,3-dienyl]-1-methylpyrazole-4-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 143791445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).