4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde

C35H38N8O4 — CID 86684453

IUPAC4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
SMILESCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4Cc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C35H38N8O4/c1-22-16-40(26-20-47-21-26)11-12-41(22)25-6-7-32(37-15-25)38-30-13-23(17-39(2)35(30)46)27-8-9-36-33(29(27)19-44)43-18-31-28(34(43)45)14-24-5-3-4-10-42(24)31/h6-9,13-15,17,19,22,26H,3-5,10-12,16,18,20-21H2,1-2H3,(H,37,38)
InChIKeyWNQXMTYGTQSAIY-UHFFFAOYSA-N
MW634.74 g/mol
LogP3.61
Rot. Bonds7

About 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde

4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde (PubChem CID 86684453) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
PubChem CID86684453
Molecular FormulaC35H38N8O4
Molecular Weight634.74 g/mol
Exact Mass634.30
IUPAC Name4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
SMILESCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4Cc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C35H38N8O4/c1-22-16-40(26-20-47-21-26)11-12-41(22)25-6-7-32(37-15-25)38-30-13-23(17-39(2)35(30)46)27-8-9-36-33(29(27)19-44)43-18-31-28(34(43)45)14-24-5-3-4-10-42(24)31/h6-9,13-15,17,19,22,26H,3-5,10-12,16,18,20-21H2,1-2H3,(H,37,38)
InChIKeyWNQXMTYGTQSAIY-UHFFFAOYSA-N
XLogP3.61
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde with MolForge

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Related Compounds

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CID 86567195
2-{3'-Hydroxymethyl-1-methyl-5-[5-((R)-2-methyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-7,7-dimethyl-3,4,7,8-tetrahydro-2H,6H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1-one
CID 86567260
2-{5-[5-((S)-2-Ethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-7,7-dimethyl-3,4,7,8-tetrahydro-2H,6H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1-one
CID 86567261
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 89548700
10-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71557106
2-(4-(hydroxymethyl)-5-(1-methyl-5-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-3-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71558702
2-(3-(Hydroxymethyl)-4-(1-methyl-5-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71558854
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CID 168298209
N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-methyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 168298489
N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 168299150
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CID 126842489
N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 168865883

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde (CID 86684453) is 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde is CC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4Cc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The InChIKey is WNQXMTYGTQSAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-22-16-40(26-20-47-21-26)11-12-41(22)25-6-7-32(37-15-25)38-30-13-23(17-39(2)35(30)46)27-8-9-36-33(29(27)19-44)43-18-31-28(34(43)45)14-24-5-3-4-10-42(24)31/h6-9,13-15,17,19,22,26H,3-5,10-12,16,18,20-21H2,1-2H3,(H,37,38).
What are the key properties of 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde has a molecular weight of 634.74 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 86684453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).