(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone

C23H24N6O — CID 138378556

IUPAC(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnc2c(C(=O)N3CCCN(c4cc(C)nc5ccccc45)CC3)cnn2c1
InChIInChI=1S/C23H24N6O/c1-16-13-24-22-19(14-25-29(22)15-16)23(30)28-9-5-8-27(10-11-28)21-12-17(2)26-20-7-4-3-6-18(20)21/h3-4,6-7,12-15H,5,8-11H2,1-2H3
InChIKeyWFZSAIYZYFAWRB-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.25
Rot. Bonds2

About (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone

(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138378556) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138378556
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnc2c(C(=O)N3CCCN(c4cc(C)nc5ccccc45)CC3)cnn2c1
InChIInChI=1S/C23H24N6O/c1-16-13-24-22-19(14-25-29(22)15-16)23(30)28-9-5-8-27(10-11-28)21-12-17(2)26-20-7-4-3-6-18(20)21/h3-4,6-7,12-15H,5,8-11H2,1-2H3
InChIKeyWFZSAIYZYFAWRB-UHFFFAOYSA-N
XLogP3.25
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone (CID 138378556) is (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1cnc2c(C(=O)N3CCCN(c4cc(C)nc5ccccc45)CC3)cnn2c1.
What is the InChIKey of (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WFZSAIYZYFAWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-16-13-24-22-19(14-25-29(22)15-16)23(30)28-9-5-8-27(10-11-28)21-12-17(2)26-20-7-4-3-6-18(20)21/h3-4,6-7,12-15H,5,8-11H2,1-2H3.
What are the key properties of (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone?
(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 400.49 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(2-methylquinolin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138378556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).