2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one

C27H30FN5O — CID 90665851

IUPAC2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C27H30FN5O/c1-18(2)31-14-6-8-20(15-31)16-32-26(23-9-5-4-7-19(23)3)29-24-17-33(30-25(24)27(32)34)22-12-10-21(28)11-13-22/h4-5,7,9-13,17-18,20H,6,8,14-16H2,1-3H3
InChIKeyPLNVEKRGBWVHLB-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.82
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one

2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 90665851) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID90665851
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C27H30FN5O/c1-18(2)31-14-6-8-20(15-31)16-32-26(23-9-5-4-7-19(23)3)29-24-17-33(30-25(24)27(32)34)22-12-10-21(28)11-13-22/h4-5,7,9-13,17-18,20H,6,8,14-16H2,1-3H3
InChIKeyPLNVEKRGBWVHLB-UHFFFAOYSA-N
XLogP4.82
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one (CID 90665851) is 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one is Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is PLNVEKRGBWVHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-18(2)31-14-6-8-20(15-31)16-32-26(23-9-5-4-7-19(23)3)29-24-17-33(30-25(24)27(32)34)22-12-10-21(28)11-13-22/h4-5,7,9-13,17-18,20H,6,8,14-16H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one?
2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 459.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-methylphenyl)-6-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 90665851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).