2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide

C34H45FN8O2 — CID 143195388

IUPAC2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCC(=O)NC1CCN(C)C1.CC1=C(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4C)n3)CC2)N=CC(C=O)=CC1
InChIInChI=1S/C27H31FN6O.C7H14N2O/c1-19-5-6-21(18-35)17-29-26(19)33-14-12-32(13-15-33)25-16-24(22-7-9-23(28)10-8-22)30-27(31-25)34-11-3-4-20(34)2;1-6(10)8-7-3-4-9(2)5-7/h6-10,16-18,20H,3-5,11-15H2,1-2H3;7H,3-5H2,1-2H3,(H,8,10)
InChIKeyYCXPDWGNCNXBSK-UHFFFAOYSA-N
MW616.79 g/mol
LogP4.05
Rot. Bonds6

About 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide

2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide (PubChem CID 143195388) has the molecular formula C34H45FN8O2 and a molecular weight of 616.79 g/mol. Its IUPAC name is 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide
PubChem CID143195388
Molecular FormulaC34H45FN8O2
Molecular Weight616.79 g/mol
Exact Mass616.36
IUPAC Name2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCC(=O)NC1CCN(C)C1.CC1=C(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4C)n3)CC2)N=CC(C=O)=CC1
InChIInChI=1S/C27H31FN6O.C7H14N2O/c1-19-5-6-21(18-35)17-29-26(19)33-14-12-32(13-15-33)25-16-24(22-7-9-23(28)10-8-22)30-27(31-25)34-11-3-4-20(34)2;1-6(10)8-7-3-4-9(2)5-7/h6-10,16-18,20H,3-5,11-15H2,1-2H3;7H,3-5H2,1-2H3,(H,8,10)
InChIKeyYCXPDWGNCNXBSK-UHFFFAOYSA-N
XLogP4.05
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one
CID 53317627
1-((3S,4S)-4-amino-1-(6-(2,4,5-trifluorophenyl)pyrimidin-4-yl)pyrrolidin-3-yl)piperidin-2-one
CID 53324209
N-ethyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 18566457
4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 53104057
(4-(2-(Ethylamino)-6-methylpyrimidin-4-yl)piperazin-1-yl)(4-fluorophenyl)methanone
CID 56699775
(4-Fluorophenyl)-[4-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 156010973
N-[(1S)-2-[(2,4-difluorophenyl)methylamino]-1-methyl-2-oxo-ethyl]-2-(isopentylamino)-6-pyrrolidin-1-yl-pyrimidine-4-carboxamide
CID 146001238
(S)-1-(3-(2-((1-acetylpyrrolidin-3-yl)amino)-5-fluoropyrimidin-4-yl)phenyl)pyridin-2(1H)-one
CID 172590041
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53005509
4-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 53010097
4-[6-(4-fluorophenyl)-4-pyrimidinyl]-N-(2-methoxyethyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53010099
1-(3-Fluorobenzyl)-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 56895420

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide (CID 143195388) is 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide is CC(=O)NC1CCN(C)C1.CC1=C(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCCC4C)n3)CC2)N=CC(C=O)=CC1.
What is the InChIKey of 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide?
The InChIKey is YCXPDWGNCNXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O.C7H14N2O/c1-19-5-6-21(18-35)17-29-26(19)33-14-12-32(13-15-33)25-16-24(22-7-9-23(28)10-8-22)30-27(31-25)34-11-3-4-20(34)2;1-6(10)8-7-3-4-9(2)5-7/h6-10,16-18,20H,3-5,11-15H2,1-2H3;7H,3-5H2,1-2H3,(H,8,10).
What are the key properties of 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide?
2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide has a molecular weight of 616.79 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 143195388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).