5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid

C23H23N5O3 — CID 123825875

IUPAC5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid
SMILESCC(=O)n1nc(Nc2nc(-c3ccccc3)ncc2C=CCCC(=O)O)cc1C1CC1
InChIInChI=1S/C23H23N5O3/c1-15(29)28-19(16-11-12-16)13-20(27-28)25-23-18(9-5-6-10-21(30)31)14-24-22(26-23)17-7-3-2-4-8-17/h2-5,7-9,13-14,16H,6,10-12H2,1H3,(H,30,31)(H,24,25,26,27)
InChIKeyPCAYREAIBBTNAM-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.50
Rot. Bonds8

About 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid

5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid (PubChem CID 123825875) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid.

Molecular Properties

Compound Name5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid
PubChem CID123825875
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid
SMILESCC(=O)n1nc(Nc2nc(-c3ccccc3)ncc2C=CCCC(=O)O)cc1C1CC1
InChIInChI=1S/C23H23N5O3/c1-15(29)28-19(16-11-12-16)13-20(27-28)25-23-18(9-5-6-10-21(30)31)14-24-22(26-23)17-7-3-2-4-8-17/h2-5,7-9,13-14,16H,6,10-12H2,1H3,(H,30,31)(H,24,25,26,27)
InChIKeyPCAYREAIBBTNAM-UHFFFAOYSA-N
XLogP4.50
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(pyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138073
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(pyridin-4-yl)pyrimidin-4-yl]acetamide
CID 25138074
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 122190497
1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-3-methylbutan-1-one
CID 3476108
1-[5-(Benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 4686951
N-[5-(2-Methoxy-5-pyrimidinyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42600632
(S)-2-(1-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-ylamino)-1-oxo-3-phenylpropan-2-ylamino)acetic acid
CID 67496729
2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid
CID 67497835
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
CID 155510646
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanamide
CID 155536712
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
CID 155543651
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 155551817

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid?
The IUPAC name of 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid (CID 123825875) is 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid.
What is the SMILES notation for 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid?
The canonical SMILES for 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid is CC(=O)n1nc(Nc2nc(-c3ccccc3)ncc2C=CCCC(=O)O)cc1C1CC1.
What is the InChIKey of 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid?
The InChIKey is PCAYREAIBBTNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15(29)28-19(16-11-12-16)13-20(27-28)25-23-18(9-5-6-10-21(30)31)14-24-22(26-23)17-7-3-2-4-8-17/h2-5,7-9,13-14,16H,6,10-12H2,1H3,(H,30,31)(H,24,25,26,27).
What are the key properties of 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid?
5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid has a molecular weight of 417.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-acetyl-5-cyclopropylpyrazol-3-yl)amino]-2-phenylpyrimidin-5-yl]pent-4-enoic acid is sourced from PubChem (CID 123825875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).