N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide

C25H26N6O2 — CID 146570423

IUPACN-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
SMILESCc1ccccc1CCNC(=O)c1ncc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cn1
InChIInChI=1S/C25H26N6O2/c1-17-4-2-3-5-18(17)6-7-26-25(32)24-27-13-19(14-28-24)22-16-30-23-21(22)12-20(15-29-23)31-8-10-33-11-9-31/h2-5,12-16H,6-11H2,1H3,(H,26,32)(H,29,30)
InChIKeyDRTUNZKIERGCLN-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide

N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide (PubChem CID 146570423) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
PubChem CID146570423
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
SMILESCc1ccccc1CCNC(=O)c1ncc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cn1
InChIInChI=1S/C25H26N6O2/c1-17-4-2-3-5-18(17)6-7-26-25(32)24-27-13-19(14-28-24)22-16-30-23-21(22)12-20(15-29-23)31-8-10-33-11-9-31/h2-5,12-16H,6-11H2,1H3,(H,26,32)(H,29,30)
InChIKeyDRTUNZKIERGCLN-UHFFFAOYSA-N
XLogP3.14
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
CID 146570418
5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2-phenylethyl)pyrimidine-2-carboxamide
CID 146610079
5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S)-2-phenylpropyl]pyrimidine-2-carboxamide
CID 146610083
[5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 146570463
4-methyl-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
CID 146570466
N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
CID 163794001
5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide
CID 146570468
N-(2-morpholin-4-ylethyl)-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
CID 11511166
5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide
CID 146610155
4-[3-[2-[(5R)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 146570398
4-[3-[2-(5-phenyl-4,5-dihydro-1,3-oxazol-2-yl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 146570395
N-[(2-methylphenyl)methyl]-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228561

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide (CID 146570423) is N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide is Cc1ccccc1CCNC(=O)c1ncc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cn1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?
The InChIKey is DRTUNZKIERGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-17-4-2-3-5-18(17)6-7-26-25(32)24-27-13-19(14-28-24)22-16-30-23-21(22)12-20(15-29-23)31-8-10-33-11-9-31/h2-5,12-16H,6-11H2,1H3,(H,26,32)(H,29,30).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?
N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 146570423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).