(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide

C25H22FN7O — CID 41165407

IUPAC(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H22FN7O/c1-3-20(17-7-5-4-6-8-17)25(34)30-22-13-16(2)31-33(22)24-21-14-29-32(23(21)27-15-28-24)19-11-9-18(26)10-12-19/h4-15,20H,3H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyZZKJOWVPFJKFCJ-HXUWFJFHSA-N
MW455.50 g/mol
LogP4.58
Rot. Bonds6

About (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide

(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide (PubChem CID 41165407) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
PubChem CID41165407
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H22FN7O/c1-3-20(17-7-5-4-6-8-17)25(34)30-22-13-16(2)31-33(22)24-21-14-29-32(23(21)27-15-28-24)19-11-9-18(26)10-12-19/h4-15,20H,3H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyZZKJOWVPFJKFCJ-HXUWFJFHSA-N
XLogP4.58
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
CID 27620587
2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 44907684
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 18570123
2-ethylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
CID 18570195
N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-propylpentanamide
CID 41241858
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(4-phenylphenyl)acetamide
CID 41242223
4-fluoro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
CID 16801770
3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 41242168
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-phenylprop-2-enamide
CID 71962195
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18570173
N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-phenylacetamide
CID 44907616
(2S)-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-phenoxypropanamide
CID 41165397

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide (CID 41165407) is (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?
The InChIKey is ZZKJOWVPFJKFCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-3-20(17-7-5-4-6-8-17)25(34)30-22-13-16(2)31-33(22)24-21-14-29-32(23(21)27-15-28-24)19-11-9-18(26)10-12-19/h4-15,20H,3H2,1-2H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide?
(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 455.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 41165407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).