N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide

C25H22FN7O3 — CID 136630558

IUPACN-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
SMILESCc1cc(NC(=O)c2ccc(OC(C)C)cc2)n(-c2nc3c(cnn3-c3ccccc3F)c(=O)[nH]2)n1
InChIInChI=1S/C25H22FN7O3/c1-14(2)36-17-10-8-16(9-11-17)23(34)28-21-12-15(3)31-33(21)25-29-22-18(24(35)30-25)13-27-32(22)20-7-5-4-6-19(20)26/h4-14H,1-3H3,(H,28,34)(H,29,30,35)
InChIKeyRKKXQAYQQSLFHL-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.78
Rot. Bonds6

About N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide

N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 136630558) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
PubChem CID136630558
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC NameN-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
SMILESCc1cc(NC(=O)c2ccc(OC(C)C)cc2)n(-c2nc3c(cnn3-c3ccccc3F)c(=O)[nH]2)n1
InChIInChI=1S/C25H22FN7O3/c1-14(2)36-17-10-8-16(9-11-17)23(34)28-21-12-15(3)31-33(21)25-29-22-18(24(35)30-25)13-27-32(22)20-7-5-4-6-19(20)26/h4-14H,1-3H3,(H,28,34)(H,29,30,35)
InChIKeyRKKXQAYQQSLFHL-UHFFFAOYSA-N
XLogP3.78
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630562
N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 136630539
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
2-cyclohexyl-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
CID 136630541
3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-2-carboxamide
CID 136604596
3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604674
4-ethoxy-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604567

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide (CID 136630558) is N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide is Cc1cc(NC(=O)c2ccc(OC(C)C)cc2)n(-c2nc3c(cnn3-c3ccccc3F)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is RKKXQAYQQSLFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c1-14(2)36-17-10-8-16(9-11-17)23(34)28-21-12-15(3)31-33(21)25-29-22-18(24(35)30-25)13-27-32(22)20-7-5-4-6-19(20)26/h4-14H,1-3H3,(H,28,34)(H,29,30,35).
What are the key properties of N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide?
N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 487.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 136630558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).