N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide

C27H24F2N8O2 — CID 146635424

IUPACN-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
SMILESCCC(c1nc2cc(F)c(F)cc2c(=O)n1C1CC1)n1nc(-c2ccc(NC(C)=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H24F2N8O2/c1-3-21(25-34-20-11-19(29)18(28)10-17(20)27(39)36(25)16-8-9-16)37-26-22(24(30)31-12-32-26)23(35-37)14-4-6-15(7-5-14)33-13(2)38/h4-7,10-12,16,21H,3,8-9H2,1-2H3,(H,33,38)(H2,30,31,32)
InChIKeyCMMRXWIMMHIZON-UHFFFAOYSA-N
MW530.54 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide

N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide (PubChem CID 146635424) has the molecular formula C27H24F2N8O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
PubChem CID146635424
Molecular FormulaC27H24F2N8O2
Molecular Weight530.54 g/mol
Exact Mass530.20
IUPAC NameN-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
SMILESCCC(c1nc2cc(F)c(F)cc2c(=O)n1C1CC1)n1nc(-c2ccc(NC(C)=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H24F2N8O2/c1-3-21(25-34-20-11-19(29)18(28)10-17(20)27(39)36(25)16-8-9-16)37-26-22(24(30)31-12-32-26)23(35-37)14-4-6-15(7-5-14)33-13(2)38/h4-7,10-12,16,21H,3,8-9H2,1-2H3,(H,33,38)(H2,30,31,32)
InChIKeyCMMRXWIMMHIZON-UHFFFAOYSA-N
XLogP4.36
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-methylquinazolin-4-one
CID 163694296
N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
CID 146662667
2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
CID 146635440
2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one
CID 146635358
2-[1-[4-amino-3-[4-[hydroxy(methylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 174337193
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635415
2-[(1S)-1-[4-amino-3-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-(cyclopropylmethyl)-5-fluoroquinazolin-4-one
CID 170361304
2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635381
2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one
CID 163685564
2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635365
2-[4-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]oxyacetic acid
CID 58597207
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide (CID 146635424) is N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide is CCC(c1nc2cc(F)c(F)cc2c(=O)n1C1CC1)n1nc(-c2ccc(NC(C)=O)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
The InChIKey is CMMRXWIMMHIZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O2/c1-3-21(25-34-20-11-19(29)18(28)10-17(20)27(39)36(25)16-8-9-16)37-26-22(24(30)31-12-32-26)23(35-37)14-4-6-15(7-5-14)33-13(2)38/h4-7,10-12,16,21H,3,8-9H2,1-2H3,(H,33,38)(H2,30,31,32).
What are the key properties of N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?
N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide has a molecular weight of 530.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 146635424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).