6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H21FN6O2 — CID 167870981

IUPAC6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(NCC3CCCO3)c(F)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H21FN6O2/c23-18-11-14(8-9-19(18)24-12-16-7-4-10-31-16)26-22-27-20-17(21(30)28-22)13-25-29(20)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,16,24H,4,7,10,12H2,(H2,26,27,28,30)
InChIKeyVQERHRPMHRFVPT-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.58
Rot. Bonds6

About 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167870981) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167870981
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(NCC3CCCO3)c(F)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H21FN6O2/c23-18-11-14(8-9-19(18)24-12-16-7-4-10-31-16)26-22-27-20-17(21(30)28-22)13-25-29(20)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,16,24H,4,7,10,12H2,(H2,26,27,28,30)
InChIKeyVQERHRPMHRFVPT-UHFFFAOYSA-N
XLogP3.58
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148526
6-(cyclopropylmethylamino)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167962667
4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148410
4-N-(4-methoxyphenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27443533
1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136890813
1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258316
6-[2-(2,3-dihydro-1H-inden-2-yl)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275947
6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167968460
6-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275271
6-[(2-cyclohexyl-2-hydroxyethyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136528482
6-[2-(oxolan-2-yl)morpholin-4-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166216929
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 99626102

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 167870981) is 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Nc2ccc(NCC3CCCO3)c(F)c2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VQERHRPMHRFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-18-11-14(8-9-19(18)24-12-16-7-4-10-31-16)26-22-27-20-17(21(30)28-22)13-25-29(20)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,16,24H,4,7,10,12H2,(H2,26,27,28,30).
What are the key properties of 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 420.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167870981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).