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

C28H32FN9O — CID 170361304

IUPAC2-[(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
SMILESCCC(CC)n1cc(-c2nn([C@@H](CC)c3nc4cccc(F)c4c(=O)n3CC3CC3)c3ncnc(N)c23)cn1
InChIInChI=1S/C28H32FN9O/c1-4-18(5-2)37-14-17(12-33-37)24-23-25(30)31-15-32-27(23)38(35-24)21(6-3)26-34-20-9-7-8-19(29)22(20)28(39)36(26)13-16-10-11-16/h7-9,12,14-16,18,21H,4-6,10-11,13H2,1-3H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyZWAXBCZBEJHZDB-NRFANRHFSA-N
MW529.62 g/mol
LogP4.89
Rot. Bonds9

About 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

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 (PubChem CID 170361304) has the molecular formula C28H32FN9O and a molecular weight of 529.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170361304
Molecular FormulaC28H32FN9O
Molecular Weight529.62 g/mol
Exact Mass529.27
IUPAC Name2-[(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
SMILESCCC(CC)n1cc(-c2nn([C@@H](CC)c3nc4cccc(F)c4c(=O)n3CC3CC3)c3ncnc(N)c23)cn1
InChIInChI=1S/C28H32FN9O/c1-4-18(5-2)37-14-17(12-33-37)24-23-25(30)31-15-32-27(23)38(35-24)21(6-3)26-34-20-9-7-8-19(29)22(20)28(39)36(26)13-16-10-11-16/h7-9,12,14-16,18,21H,4-6,10-11,13H2,1-3H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyZWAXBCZBEJHZDB-NRFANRHFSA-N
XLogP4.89
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635415
2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635365
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
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
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
3-(1-cyclopropylpyrazol-4-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139336336
2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
CID 146635392
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
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520959
3-[4-(oxolan-3-yloxy)phenyl]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 123599657
3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one
CID 167558695

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)n1cc(-c2nn([C@@H](CC)c3nc4cccc(F)c4c(=O)n3CC3CC3)c3ncnc(N)c23)cn1.
What is the InChIKey of 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?
The InChIKey is ZWAXBCZBEJHZDB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-4-18(5-2)37-14-17(12-33-37)24-23-25(30)31-15-32-27(23)38(35-24)21(6-3)26-34-20-9-7-8-19(29)22(20)28(39)36(26)13-16-10-11-16/h7-9,12,14-16,18,21H,4-6,10-11,13H2,1-3H3,(H2,30,31,32)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170361304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).