N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide

C22H27N7O3 — CID 135654257

IUPACN-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide
SMILESO=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NC1CCCCC1
InChIInChI=1S/C22H27N7O3/c30-19(26-15-7-3-1-4-8-15)11-12-23-22(32)24-14-18-27-20-17(21(31)28-18)13-25-29(20)16-9-5-2-6-10-16/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12,14H2,(H,26,30)(H2,23,24,32)(H,27,28,31)
InChIKeyPVFMBTMBADBXOG-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.75
Rot. Bonds7

About N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide

N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide (PubChem CID 135654257) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide
PubChem CID135654257
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC NameN-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide
SMILESO=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NC1CCCCC1
InChIInChI=1S/C22H27N7O3/c30-19(26-15-7-3-1-4-8-15)11-12-23-22(32)24-14-18-27-20-17(21(31)28-18)13-25-29(20)16-9-5-2-6-10-16/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12,14H2,(H,26,30)(H2,23,24,32)(H,27,28,31)
InChIKeyPVFMBTMBADBXOG-UHFFFAOYSA-N
XLogP1.75
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882160
N-cyclopentyl-3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882159
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135897412
6-[(2-cyclohexyl-2-hydroxyethyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136528482
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
N-[[1-(dimethylamino)cyclopropyl]methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167987283
3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
CID 135654101
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
N-[1-[1-(hydroxymethyl)cyclopropyl]ethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167798230
N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide
CID 136960048
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135926182

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide?
The IUPAC name of N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide (CID 135654257) is N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide is O=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide?
The InChIKey is PVFMBTMBADBXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c30-19(26-15-7-3-1-4-8-15)11-12-23-22(32)24-14-18-27-20-17(21(31)28-18)13-25-29(20)16-9-5-2-6-10-16/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12,14H2,(H,26,30)(H2,23,24,32)(H,27,28,31).
What are the key properties of N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide?
N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide has a molecular weight of 437.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide is sourced from PubChem (CID 135654257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).