3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile

C29H28FN9O — CID 177369076

IUPAC3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
SMILESC#N.CC1CN(c2ncnc3c(-c4cc(C#N)n(C)n4)ccc(-c4cncc(F)c4)c23)CCN1C(=O)C1CCC1
InChIInChI=1S/C28H27FN8O.CHN/c1-17-15-36(8-9-37(17)28(38)18-4-3-5-18)27-25-22(19-10-20(29)14-31-13-19)6-7-23(26(25)32-16-33-27)24-11-21(12-30)35(2)34-24;1-2/h6-7,10-11,13-14,16-18H,3-5,8-9,15H2,1-2H3;1H
InChIKeyFYBUJYCAAPNODZ-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.08
Rot. Bonds4

About 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile

3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile (PubChem CID 177369076) has the molecular formula C29H28FN9O and a molecular weight of 537.60 g/mol. Its IUPAC name is 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile.

Molecular Properties

Compound Name3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
PubChem CID177369076
Molecular FormulaC29H28FN9O
Molecular Weight537.60 g/mol
Exact Mass537.24
IUPAC Name3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
SMILESC#N.CC1CN(c2ncnc3c(-c4cc(C#N)n(C)n4)ccc(-c4cncc(F)c4)c23)CCN1C(=O)C1CCC1
InChIInChI=1S/C28H27FN8O.CHN/c1-17-15-36(8-9-37(17)28(38)18-4-3-5-18)27-25-22(19-10-20(29)14-31-13-19)6-7-23(26(25)32-16-33-27)24-11-21(12-30)35(2)34-24;1-2/h6-7,10-11,13-14,16-18H,3-5,8-9,15H2,1-2H3;1H
InChIKeyFYBUJYCAAPNODZ-UHFFFAOYSA-N
XLogP4.08
TPSA127.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile with MolForge

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Related Compounds

1-[1-(4-Cyanophenyl)-5-ethylpyrazol-4-ylcarbonyl]-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9957274
4-[[4-(4-Acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile
CID 155549965
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one
CID 162659429
US10759793, Example 21
CID 124125717
[(3S,4S)-1-[7-(difluoromethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134265434
[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276093
[(3S,4S)-1-[3-fluoro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276113
(1S,2S,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342429
(1S,2R,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342492
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5-methyl-4,5-dihydropyrazolo[1,5-a]pyrazin-6(7H)-one
CID 135342663
(S)-2-((8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)amino)-4,6-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one (Absolute stereochemistry arbitrarily assigned)
CID 135342702
2-((8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)amino)-4,6-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile?
The IUPAC name of 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile (CID 177369076) is 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile.
What is the SMILES notation for 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile?
The canonical SMILES for 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile is C#N.CC1CN(c2ncnc3c(-c4cc(C#N)n(C)n4)ccc(-c4cncc(F)c4)c23)CCN1C(=O)C1CCC1.
What is the InChIKey of 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile?
The InChIKey is FYBUJYCAAPNODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O.CHN/c1-17-15-36(8-9-37(17)28(38)18-4-3-5-18)27-25-22(19-10-20(29)14-31-13-19)6-7-23(26(25)32-16-33-27)24-11-21(12-30)35(2)34-24;1-2/h6-7,10-11,13-14,16-18H,3-5,8-9,15H2,1-2H3;1H.
What are the key properties of 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile?
3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile has a molecular weight of 537.60 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile is sourced from PubChem (CID 177369076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).