6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one

C30H32ClF2N5O2 — CID 178000352

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(C)C)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21
InChIInChI=1S/C30H32ClF2N5O2/c1-16(2)26-27(18(5)9-10-34-26)38-28-19(29(35-30(38)40)37-13-11-36(12-14-37)17(3)4)15-20(31)23(25(28)33)24-21(32)7-6-8-22(24)39/h6-10,15-17,39H,11-14H2,1-5H3
InChIKeyQFABHENQIQAMBB-UHFFFAOYSA-N
MW568.07 g/mol
LogP6.05
Rot. Bonds5

About 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one

6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one (PubChem CID 178000352) has the molecular formula C30H32ClF2N5O2 and a molecular weight of 568.07 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one
PubChem CID178000352
Molecular FormulaC30H32ClF2N5O2
Molecular Weight568.07 g/mol
Exact Mass567.22
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(C)C)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21
InChIInChI=1S/C30H32ClF2N5O2/c1-16(2)26-27(18(5)9-10-34-26)38-28-19(29(35-30(38)40)37-13-11-36(12-14-37)17(3)4)15-20(31)23(25(28)33)24-21(32)7-6-8-22(24)39/h6-10,15-17,39H,11-14H2,1-5H3
InChIKeyQFABHENQIQAMBB-UHFFFAOYSA-N
XLogP6.05
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
CID 167318327
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167218117
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235499
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 175891247
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-8-azaspiro[4.5]dec-2-en-8-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344879
19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-one
CID 168823819
6-chloro-4-[(2S,3S)-2,3-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164711252
11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823802
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(6-methyl-7-methylidene-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344925
19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,8,11,15,17-octaen-14-one
CID 168823862
7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146699927
11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159458

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one (CID 178000352) is 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(C)C)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one?
The InChIKey is QFABHENQIQAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N5O2/c1-16(2)26-27(18(5)9-10-34-26)38-28-19(29(35-30(38)40)37-13-11-36(12-14-37)17(3)4)15-20(31)23(25(28)33)24-21(32)7-6-8-22(24)39/h6-10,15-17,39H,11-14H2,1-5H3.
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one?
6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 568.07 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 178000352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).