4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

C30H34ClFN6O — CID 144990702

IUPAC4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILES[H]/N=C/c1cc(-n2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(CC)(CCCC)CC3)c(Cl)c2=O)ccc1NC
InChIInChI=1S/C30H34ClFN6O/c1-4-6-11-30(5-2)12-14-37(15-13-30)28-26(31)29(39)38(23-9-10-25(35-3)22(16-23)19-34)27(36-28)20-7-8-21(18-33)24(32)17-20/h7-10,16-17,19,34-35H,4-6,11-15H2,1-3H3/b34-19+
InChIKeyDVSRCGWPISPWNQ-ALQBTCKLSA-N
MW549.09 g/mol
LogP6.79
Rot. Bonds9

About 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 144990702) has the molecular formula C30H34ClFN6O and a molecular weight of 549.09 g/mol. Its IUPAC name is 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID144990702
Molecular FormulaC30H34ClFN6O
Molecular Weight549.09 g/mol
Exact Mass548.25
IUPAC Name4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILES[H]/N=C/c1cc(-n2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(CC)(CCCC)CC3)c(Cl)c2=O)ccc1NC
InChIInChI=1S/C30H34ClFN6O/c1-4-6-11-30(5-2)12-14-37(15-13-30)28-26(31)29(39)38(23-9-10-25(35-3)22(16-23)19-34)27(36-28)20-7-8-21(18-33)24(32)17-20/h7-10,16-17,19,34-35H,4-6,11-15H2,1-3H3/b34-19+
InChIKeyDVSRCGWPISPWNQ-ALQBTCKLSA-N
XLogP6.79
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 129125412
4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633089
4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-formylimidazol-2-yl]-2-fluorobenzonitrile
CID 144991227
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-fluoro-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 129125242
4-[5-chloro-1-(2,3-dimethylindazol-5-yl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907714
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633071
2-fluoro-4-[5-fluoro-4-formyl-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile
CID 166907852
4-[5-chloro-1-(4-methoxy-3-methylphenyl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907905
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
8-[3-chloro-5-[3-methanimidoyl-4-(methylamino)phenyl]-4-pyridinyl]-2,2-dimethyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 144930273
tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate
CID 170120984
4-[1-(3-chloro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 135326438

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 144990702) is 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is [H]/N=C/c1cc(-n2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(CC)(CCCC)CC3)c(Cl)c2=O)ccc1NC.
What is the InChIKey of 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is DVSRCGWPISPWNQ-ALQBTCKLSA-N. The full InChI is InChI=1S/C30H34ClFN6O/c1-4-6-11-30(5-2)12-14-37(15-13-30)28-26(31)29(39)38(23-9-10-25(35-3)22(16-23)19-34)27(36-28)20-7-8-21(18-33)24(32)17-20/h7-10,16-17,19,34-35H,4-6,11-15H2,1-3H3/b34-19+.
What are the key properties of 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 549.09 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butyl-4-ethylpiperidin-1-yl)-5-chloro-1-[3-methanimidoyl-4-(methylamino)phenyl]-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 144990702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).