6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine

C25H27ClN6O — CID 141079632

IUPAC6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine
SMILESClc1ccc2ncc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c(NCC3CCCN3)c2c1
InChIInChI=1S/C25H27ClN6O/c26-16-3-5-21-19(12-16)24(29-14-17-2-1-7-27-17)20(15-28-21)25-30-22-6-4-18(13-23(22)31-25)32-8-10-33-11-9-32/h3-6,12-13,15,17,27H,1-2,7-11,14H2,(H,28,29)(H,30,31)
InChIKeyQBAJAYXUQJDNIQ-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.43
Rot. Bonds5

About 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine

6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine (PubChem CID 141079632) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine
PubChem CID141079632
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine
SMILESClc1ccc2ncc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c(NCC3CCCN3)c2c1
InChIInChI=1S/C25H27ClN6O/c26-16-3-5-21-19(12-16)24(29-14-17-2-1-7-27-17)20(15-28-21)25-30-22-6-4-18(13-23(22)31-25)32-8-10-33-11-9-32/h3-6,12-13,15,17,27H,1-2,7-11,14H2,(H,28,29)(H,30,31)
InChIKeyQBAJAYXUQJDNIQ-UHFFFAOYSA-N
XLogP4.43
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine?
The IUPAC name of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine (CID 141079632) is 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine?
The canonical SMILES for 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine is Clc1ccc2ncc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c(NCC3CCCN3)c2c1.
What is the InChIKey of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine?
The InChIKey is QBAJAYXUQJDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c26-16-3-5-21-19(12-16)24(29-14-17-2-1-7-27-17)20(15-28-21)25-30-22-6-4-18(13-23(22)31-25)32-8-10-33-11-9-32/h3-6,12-13,15,17,27H,1-2,7-11,14H2,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine?
6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine has a molecular weight of 462.99 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 141079632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).