N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide

C27H34N6O2 — CID 135873823

IUPACN-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2cccc(C(=O)NC3CCC3)c2)C1
InChIInChI=1S/C27H34N6O2/c1-17(24-30-25-23(27(35)31-24)15-28-33(25)22-10-2-3-11-22)32-13-12-20(16-32)18-6-4-7-19(14-18)26(34)29-21-8-5-9-21/h4,6-7,14-15,17,20-22H,2-3,5,8-13,16H2,1H3,(H,29,34)(H,30,31,35)/t17-,20?/m1/s1
InChIKeyJWZRJXPZKTULEQ-DIAVIDTQSA-N
MW474.61 g/mol
LogP4.07
Rot. Bonds6

About N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide

N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide (PubChem CID 135873823) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide
PubChem CID135873823
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2cccc(C(=O)NC3CCC3)c2)C1
InChIInChI=1S/C27H34N6O2/c1-17(24-30-25-23(27(35)31-24)15-28-33(25)22-10-2-3-11-22)32-13-12-20(16-32)18-6-4-7-19(14-18)26(34)29-21-8-5-9-21/h4,6-7,14-15,17,20-22H,2-3,5,8-13,16H2,1H3,(H,29,34)(H,30,31,35)/t17-,20?/m1/s1
InChIKeyJWZRJXPZKTULEQ-DIAVIDTQSA-N
XLogP4.07
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide (CID 135873823) is N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide is C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2cccc(C(=O)NC3CCC3)c2)C1.
What is the InChIKey of N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide?
The InChIKey is JWZRJXPZKTULEQ-DIAVIDTQSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-17(24-30-25-23(27(35)31-24)15-28-33(25)22-10-2-3-11-22)32-13-12-20(16-32)18-6-4-7-19(14-18)26(34)29-21-8-5-9-21/h4,6-7,14-15,17,20-22H,2-3,5,8-13,16H2,1H3,(H,29,34)(H,30,31,35)/t17-,20?/m1/s1.
What are the key properties of N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide?
N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide has a molecular weight of 474.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-3-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 135873823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).