[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C29H31ClN6O2 — CID 58837239

IUPAC[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H31ClN6O2/c30-22-7-8-24-25(16-22)34-27(33-24)18-38-26-15-21(17-32-28(26)31)19-3-5-20(6-4-19)29(37)36-13-9-23(10-14-36)35-11-1-2-12-35/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)(H,33,34)
InChIKeyUSSGTKSLUXBRQR-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.14
Rot. Bonds6

About [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58837239) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID58837239
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H31ClN6O2/c30-22-7-8-24-25(16-22)34-27(33-24)18-38-26-15-21(17-32-28(26)31)19-3-5-20(6-4-19)29(37)36-13-9-23(10-14-36)35-11-1-2-12-35/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)(H,33,34)
InChIKeyUSSGTKSLUXBRQR-UHFFFAOYSA-N
XLogP5.14
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58837239) is [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is USSGTKSLUXBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c30-22-7-8-24-25(16-22)34-27(33-24)18-38-26-15-21(17-32-28(26)31)19-3-5-20(6-4-19)29(37)36-13-9-23(10-14-36)35-11-1-2-12-35/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)(H,33,34).
What are the key properties of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 531.06 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58837239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).