1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one

C28H22FN7O2 — CID 141471396

IUPAC1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3cc(-c4ccccc4)c(=O)n4cc(F)ccc34)c3ncnc(N)c23)cn1
InChIInChI=1S/C28H22FN7O2/c1-16(20-12-21(17-6-4-3-5-7-17)28(37)35-14-19(29)9-10-22(20)35)36-27-24(26(30)32-15-33-27)25(34-36)18-8-11-23(38-2)31-13-18/h3-16H,1-2H3,(H2,30,32,33)
InChIKeyGSCQIPCXCRHRDQ-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.51
Rot. Bonds5

About 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one

1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one (PubChem CID 141471396) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one.

Molecular Properties

Compound Name1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
PubChem CID141471396
Molecular FormulaC28H22FN7O2
Molecular Weight507.53 g/mol
Exact Mass507.18
IUPAC Name1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3cc(-c4ccccc4)c(=O)n4cc(F)ccc34)c3ncnc(N)c23)cn1
InChIInChI=1S/C28H22FN7O2/c1-16(20-12-21(17-6-4-3-5-7-17)28(37)35-14-19(29)9-10-22(20)35)36-27-24(26(30)32-15-33-27)25(34-36)18-8-11-23(38-2)31-13-18/h3-16H,1-2H3,(H2,30,32,33)
InChIKeyGSCQIPCXCRHRDQ-UHFFFAOYSA-N
XLogP4.51
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 118630892
CID 118630892
2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 136959659
7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857045
2-[(1S)-1-[4-amino-3-(2-methoxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(2-methoxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;methane
CID 164962281
N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
CID 118627660
5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile
CID 146421346
2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731134
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-chloro-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146420775
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 72706820
7-[(1S)-1-[4-amino-3-(2-propan-2-yloxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 168788197
2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53235235

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
The IUPAC name of 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one (CID 141471396) is 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one.
What is the SMILES notation for 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
The canonical SMILES for 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one is COc1ccc(-c2nn(C(C)c3cc(-c4ccccc4)c(=O)n4cc(F)ccc34)c3ncnc(N)c23)cn1.
What is the InChIKey of 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
The InChIKey is GSCQIPCXCRHRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2/c1-16(20-12-21(17-6-4-3-5-7-17)28(37)35-14-19(29)9-10-22(20)35)36-27-24(26(30)32-15-33-27)25(34-36)18-8-11-23(38-2)31-13-18/h3-16H,1-2H3,(H2,30,32,33).
What are the key properties of 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one has a molecular weight of 507.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one is sourced from PubChem (CID 141471396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).