7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one

C28H35FN6O4 — CID 176912149

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCN(C(=O)c5ccn(C)c5)CC4)nc3c2)CC1
InChIInChI=1S/C28H35FN6O4/c1-18(36)34-9-5-20(6-10-34)17-39-22-13-23(29)25-24(14-22)31-28(32-26(25)37)30-15-19-3-11-35(12-4-19)27(38)21-7-8-33(2)16-21/h7-8,13-14,16,19-20H,3-6,9-12,15,17H2,1-2H3,(H2,30,31,32,37)
InChIKeyMDWSTVVLFDRXMA-UHFFFAOYSA-N
MW538.62 g/mol
LogP3.00
Rot. Bonds7

About 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one (PubChem CID 176912149) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one
PubChem CID176912149
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCN(C(=O)c5ccn(C)c5)CC4)nc3c2)CC1
InChIInChI=1S/C28H35FN6O4/c1-18(36)34-9-5-20(6-10-34)17-39-22-13-23(29)25-24(14-22)31-28(32-26(25)37)30-15-19-3-11-35(12-4-19)27(38)21-7-8-33(2)16-21/h7-8,13-14,16,19-20H,3-6,9-12,15,17H2,1-2H3,(H2,30,31,32,37)
InChIKeyMDWSTVVLFDRXMA-UHFFFAOYSA-N
XLogP3.00
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 171479849
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756
7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one
CID 174314073
7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one
CID 170749422
4-[4-[[4-[4-[2-[7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-4-oxo-3H-quinazolin-2-yl]ethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170749770
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
1-[4-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 137364358
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one (CID 176912149) is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCN(C(=O)c5ccn(C)c5)CC4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one?
The InChIKey is MDWSTVVLFDRXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-18(36)34-9-5-20(6-10-34)17-39-22-13-23(29)25-24(14-22)31-28(32-26(25)37)30-15-19-3-11-35(12-4-19)27(38)21-7-8-33(2)16-21/h7-8,13-14,16,19-20H,3-6,9-12,15,17H2,1-2H3,(H2,30,31,32,37).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one has a molecular weight of 538.62 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 176912149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).