4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide

C26H27ClN6O — CID 90412402

IUPAC4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide
SMILESCN1CCC(c2cc3c(-c4nc(NCc5ccc(C(N)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C26H27ClN6O/c1-33-12-9-17(10-13-33)22-14-20-19(8-11-29-26(20)31-22)24-21(27)6-7-23(32-24)30-15-16-2-4-18(5-3-16)25(28)34/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H2,28,34)(H,29,31)(H,30,32)
InChIKeyRQLVQFKZUQEIPL-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.80
Rot. Bonds6

About 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide

4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide (PubChem CID 90412402) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide
PubChem CID90412402
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC Name4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide
SMILESCN1CCC(c2cc3c(-c4nc(NCc5ccc(C(N)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C26H27ClN6O/c1-33-12-9-17(10-13-33)22-14-20-19(8-11-29-26(20)31-22)24-21(27)6-7-23(32-24)30-15-16-2-4-18(5-3-16)25(28)34/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H2,28,34)(H,29,31)(H,30,32)
InChIKeyRQLVQFKZUQEIPL-UHFFFAOYSA-N
XLogP4.80
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide (CID 90412402) is 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide is CN1CCC(c2cc3c(-c4nc(NCc5ccc(C(N)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide?
The InChIKey is RQLVQFKZUQEIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O/c1-33-12-9-17(10-13-33)22-14-20-19(8-11-29-26(20)31-22)24-21(27)6-7-23(32-24)30-15-16-2-4-18(5-3-16)25(28)34/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H2,28,34)(H,29,31)(H,30,32).
What are the key properties of 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide?
4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide has a molecular weight of 475.00 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]benzamide is sourced from PubChem (CID 90412402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).