[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C29H33N7O2 — CID 142717116

IUPAC[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCc1cccc2cnc(Nc3cc(C(=O)N4CCC(N5CCOCC5)CC4)c4nc(C5CC5)[nH]c4c3)nc12
InChIInChI=1S/C29H33N7O2/c1-18-3-2-4-20-17-30-29(34-25(18)20)31-21-15-23(26-24(16-21)32-27(33-26)19-5-6-19)28(37)36-9-7-22(8-10-36)35-11-13-38-14-12-35/h2-4,15-17,19,22H,5-14H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyUUDLPICZSHOCMX-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.37
Rot. Bonds5

About [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 142717116) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID142717116
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCc1cccc2cnc(Nc3cc(C(=O)N4CCC(N5CCOCC5)CC4)c4nc(C5CC5)[nH]c4c3)nc12
InChIInChI=1S/C29H33N7O2/c1-18-3-2-4-20-17-30-29(34-25(18)20)31-21-15-23(26-24(16-21)32-27(33-26)19-5-6-19)28(37)36-9-7-22(8-10-36)35-11-13-38-14-12-35/h2-4,15-17,19,22H,5-14H2,1H3,(H,32,33)(H,30,31,34)
InChIKeyUUDLPICZSHOCMX-UHFFFAOYSA-N
XLogP4.37
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 142717116) is [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is Cc1cccc2cnc(Nc3cc(C(=O)N4CCC(N5CCOCC5)CC4)c4nc(C5CC5)[nH]c4c3)nc12.
What is the InChIKey of [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is UUDLPICZSHOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-18-3-2-4-20-17-30-29(34-25(18)20)31-21-15-23(26-24(16-21)32-27(33-26)19-5-6-19)28(37)36-9-7-22(8-10-36)35-11-13-38-14-12-35/h2-4,15-17,19,22H,5-14H2,1H3,(H,32,33)(H,30,31,34).
What are the key properties of [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 511.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 142717116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).