2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide

C32H32N6O2 — CID 67500801

IUPAC2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESCC(=O)NC1CCC(Nc2cc(-n3cc(C)c4c(-c5cnc6ccccc6c5)ccnc43)ccc2C(N)=O)CC1
InChIInChI=1S/C32H32N6O2/c1-19-18-38(32-30(19)26(13-14-34-32)22-15-21-5-3-4-6-28(21)35-17-22)25-11-12-27(31(33)40)29(16-25)37-24-9-7-23(8-10-24)36-20(2)39/h3-6,11-18,23-24,37H,7-10H2,1-2H3,(H2,33,40)(H,36,39)
InChIKeyOOKNRTHJEOOBFN-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.51
Rot. Bonds6

About 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide

2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (PubChem CID 67500801) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
PubChem CID67500801
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESCC(=O)NC1CCC(Nc2cc(-n3cc(C)c4c(-c5cnc6ccccc6c5)ccnc43)ccc2C(N)=O)CC1
InChIInChI=1S/C32H32N6O2/c1-19-18-38(32-30(19)26(13-14-34-32)22-15-21-5-3-4-6-28(21)35-17-22)25-11-12-27(31(33)40)29(16-25)37-24-9-7-23(8-10-24)36-20(2)39/h3-6,11-18,23-24,37H,7-10H2,1-2H3,(H2,33,40)(H,36,39)
InChIKeyOOKNRTHJEOOBFN-UHFFFAOYSA-N
XLogP5.51
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (CID 67500801) is 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is CC(=O)NC1CCC(Nc2cc(-n3cc(C)c4c(-c5cnc6ccccc6c5)ccnc43)ccc2C(N)=O)CC1.
What is the InChIKey of 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The InChIKey is OOKNRTHJEOOBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-19-18-38(32-30(19)26(13-14-34-32)22-15-21-5-3-4-6-28(21)35-17-22)25-11-12-27(31(33)40)29(16-25)37-24-9-7-23(8-10-24)36-20(2)39/h3-6,11-18,23-24,37H,7-10H2,1-2H3,(H2,33,40)(H,36,39).
What are the key properties of 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide has a molecular weight of 532.65 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidocyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67500801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).