[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate

C20H23N5O4 — CID 135739478

IUPAC[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
SMILESCC(C)NC(=O)[C@@H](C)OC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H23N5O4/c1-12(2)22-19(27)13(3)29-17(26)10-9-16-23-18-15(20(28)24-16)11-21-25(18)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,22,27)(H,23,24,28)/t13-/m1/s1
InChIKeyFZCISOHUBQRDED-CYBMUJFWSA-N
MW397.44 g/mol
LogP1.50
Rot. Bonds7

About [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate (PubChem CID 135739478) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
PubChem CID135739478
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
SMILESCC(C)NC(=O)[C@@H](C)OC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H23N5O4/c1-12(2)22-19(27)13(3)29-17(26)10-9-16-23-18-15(20(28)24-16)11-21-25(18)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,22,27)(H,23,24,28)/t13-/m1/s1
InChIKeyFZCISOHUBQRDED-CYBMUJFWSA-N
XLogP1.50
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-(hydroxymethyl)cyclopropyl]ethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167798230
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 136752394
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
N-[2-(dimethylamino)-2-oxoethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135733150
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(2S)-2-phenylbutyl]propanamide
CID 135733152
N-[3-(dimethylamino)propyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 154799502
N-[[1-(dimethylamino)cyclopropyl]methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167987283
6-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135733144
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135886837
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135816991

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate (CID 135739478) is [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate is CC(C)NC(=O)[C@@H](C)OC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate?
The InChIKey is FZCISOHUBQRDED-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12(2)22-19(27)13(3)29-17(26)10-9-16-23-18-15(20(28)24-16)11-21-25(18)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,22,27)(H,23,24,28)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate?
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate has a molecular weight of 397.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 135739478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).