5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one

C27H28F2N6O2 — CID 166120867

IUPAC5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
SMILESCOc1cc(Nc2ncc(F)c(-c3cc(F)c4c(=O)ccn(C(C)C)c4c3)n2)ccc1N1CCNCC1
InChIInChI=1S/C27H28F2N6O2/c1-16(2)35-9-6-23(36)25-19(28)12-17(13-22(25)35)26-20(29)15-31-27(33-26)32-18-4-5-21(24(14-18)37-3)34-10-7-30-8-11-34/h4-6,9,12-16,30H,7-8,10-11H2,1-3H3,(H,31,32,33)
InChIKeyNLDYWKKRULWQQC-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.48
Rot. Bonds6

About 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one

5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one (PubChem CID 166120867) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
PubChem CID166120867
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
SMILESCOc1cc(Nc2ncc(F)c(-c3cc(F)c4c(=O)ccn(C(C)C)c4c3)n2)ccc1N1CCNCC1
InChIInChI=1S/C27H28F2N6O2/c1-16(2)35-9-6-23(36)25-19(28)12-17(13-22(25)35)26-20(29)15-31-27(33-26)32-18-4-5-21(24(14-18)37-3)34-10-7-30-8-11-34/h4-6,9,12-16,30H,7-8,10-11H2,1-3H3,(H,31,32,33)
InChIKeyNLDYWKKRULWQQC-UHFFFAOYSA-N
XLogP4.48
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[[5-fluoro-4-(5-fluoro-4-oxo-1-propan-2-ylquinolin-7-yl)pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166121031
5-fluoro-7-[5-fluoro-2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 166120884
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139409895
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
CID 166121047
5-fluoro-4-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390107
8-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-6-fluoro-3H-imidazo[1,2-a]quinolin-5-one
CID 166120814
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine
CID 156639715
7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 166120770
6-fluoro-8-[5-fluoro-2-(3-fluoro-4-piperidin-4-ylanilino)pyrimidin-4-yl]-3H-imidazo[1,2-a]quinolin-5-one
CID 166121110
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139390032
6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one
CID 166121128
N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine
CID 166121017

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
The IUPAC name of 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one (CID 166120867) is 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one.
What is the SMILES notation for 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
The canonical SMILES for 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one is COc1cc(Nc2ncc(F)c(-c3cc(F)c4c(=O)ccn(C(C)C)c4c3)n2)ccc1N1CCNCC1.
What is the InChIKey of 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
The InChIKey is NLDYWKKRULWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-16(2)35-9-6-23(36)25-19(28)12-17(13-22(25)35)26-20(29)15-31-27(33-26)32-18-4-5-21(24(14-18)37-3)34-10-7-30-8-11-34/h4-6,9,12-16,30H,7-8,10-11H2,1-3H3,(H,31,32,33).
What are the key properties of 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one?
5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one has a molecular weight of 506.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[5-fluoro-2-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 166120867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).