N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide

C27H24N6O — CID 138544609

IUPACN-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
SMILESO=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIInChI=1S/C27H24N6O/c34-27(21-10-8-20(9-11-21)24-18-31-32-16-4-14-29-25(24)32)33(22-6-3-13-28-17-22)26-23-7-2-1-5-19(23)12-15-30-26/h1-2,4-5,7-12,14-16,18,22,28H,3,6,13,17H2/t22-/m1/s1
InChIKeyCZOPBHFGGXCMCI-JOCHJYFZSA-N
MW448.53 g/mol
LogP4.34
Rot. Bonds4

About N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide

N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide (PubChem CID 138544609) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
PubChem CID138544609
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC NameN-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
SMILESO=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIInChI=1S/C27H24N6O/c34-27(21-10-8-20(9-11-21)24-18-31-32-16-4-14-29-25(24)32)33(22-6-3-13-28-17-22)26-23-7-2-1-5-19(23)12-15-30-26/h1-2,4-5,7-12,14-16,18,22,28H,3,6,13,17H2/t22-/m1/s1
InChIKeyCZOPBHFGGXCMCI-JOCHJYFZSA-N
XLogP4.34
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
The IUPAC name of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide (CID 138544609) is N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide.
What is the SMILES notation for N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
The canonical SMILES for N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide is O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1.
What is the InChIKey of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
The InChIKey is CZOPBHFGGXCMCI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24N6O/c34-27(21-10-8-20(9-11-21)24-18-31-32-16-4-14-29-25(24)32)33(22-6-3-13-28-17-22)26-23-7-2-1-5-19(23)12-15-30-26/h1-2,4-5,7-12,14-16,18,22,28H,3,6,13,17H2/t22-/m1/s1.
What are the key properties of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide has a molecular weight of 448.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide is sourced from PubChem (CID 138544609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).