6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide

C30H27FN6O4 — CID 91216104

IUPAC6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILESCOc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5)c(CN5CC[C@@H](O)C5)c4F)c(=O)c32)cc1
InChIInChI=1S/C30H27FN6O4/c1-41-21-9-7-19(8-10-21)37-28-26(27(34-37)29(32)39)33-17-36(30(28)40)24-12-11-22(18-5-3-2-4-6-18)23(25(24)31)16-35-14-13-20(38)15-35/h2-12,17,20,38H,13-16H2,1H3,(H2,32,39)/t20-/m1/s1
InChIKeyVGXDHOWZSVGFRP-HXUWFJFHSA-N
MW554.58 g/mol
LogP3.05
Rot. Bonds7

About 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide

6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide (PubChem CID 91216104) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
PubChem CID91216104
Molecular FormulaC30H27FN6O4
Molecular Weight554.58 g/mol
Exact Mass554.21
IUPAC Name6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILESCOc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5)c(CN5CC[C@@H](O)C5)c4F)c(=O)c32)cc1
InChIInChI=1S/C30H27FN6O4/c1-41-21-9-7-19(8-10-21)37-28-26(27(34-37)29(32)39)33-17-36(30(28)40)24-12-11-22(18-5-3-2-4-6-18)23(25(24)31)16-35-14-13-20(38)15-35/h2-12,17,20,38H,13-16H2,1H3,(H2,32,39)/t20-/m1/s1
InChIKeyVGXDHOWZSVGFRP-HXUWFJFHSA-N
XLogP3.05
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
The IUPAC name of 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide (CID 91216104) is 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5)c(CN5CC[C@@H](O)C5)c4F)c(=O)c32)cc1.
What is the InChIKey of 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
The InChIKey is VGXDHOWZSVGFRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-41-21-9-7-19(8-10-21)37-28-26(27(34-37)29(32)39)33-17-36(30(28)40)24-12-11-22(18-5-3-2-4-6-18)23(25(24)31)16-35-14-13-20(38)15-35/h2-12,17,20,38H,13-16H2,1H3,(H2,32,39)/t20-/m1/s1.
What are the key properties of 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?
6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-phenylphenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 91216104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).