5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide

C25H26N6O2 — CID 146570468

IUPAC5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide
SMILESCC(NC(=O)c1ncc(-c2c[nH]c3ncc(N4CCO[C@@H](C)C4)cc23)cn1)c1ccccc1
InChIInChI=1S/C25H26N6O2/c1-16-15-31(8-9-33-16)20-10-21-22(14-29-23(21)28-13-20)19-11-26-24(27-12-19)25(32)30-17(2)18-6-4-3-5-7-18/h3-7,10-14,16-17H,8-9,15H2,1-2H3,(H,28,29)(H,30,32)/t16-,17?/m0/s1
InChIKeyAKWOGLHTUXEQLD-BHWOMJMDSA-N
MW442.52 g/mol
LogP3.74
Rot. Bonds5

About 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide

5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide (PubChem CID 146570468) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide
PubChem CID146570468
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide
SMILESCC(NC(=O)c1ncc(-c2c[nH]c3ncc(N4CCO[C@@H](C)C4)cc23)cn1)c1ccccc1
InChIInChI=1S/C25H26N6O2/c1-16-15-31(8-9-33-16)20-10-21-22(14-29-23(21)28-13-20)19-11-26-24(27-12-19)25(32)30-17(2)18-6-4-3-5-7-18/h3-7,10-14,16-17H,8-9,15H2,1-2H3,(H,28,29)(H,30,32)/t16-,17?/m0/s1
InChIKeyAKWOGLHTUXEQLD-BHWOMJMDSA-N
XLogP3.74
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S)-2-phenylpropyl]pyrimidine-2-carboxamide
CID 146610083
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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2-phenylethyl)pyrimidine-2-carboxamide
CID 146610079
2-methyl-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine
CID 129162842
[5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 146570463
N-[2-(2-methylphenyl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
CID 146570423
N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 170408812
4-(3-methylpiperidin-1-yl)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109210674
2-[(2R)-2-methylmorpholin-4-yl]-2-oxo-N-[(1R)-1-phenylethyl]acetamide
CID 125141946
N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 118879838
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide (CID 146570468) is 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide is CC(NC(=O)c1ncc(-c2c[nH]c3ncc(N4CCO[C@@H](C)C4)cc23)cn1)c1ccccc1.
What is the InChIKey of 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide?
The InChIKey is AKWOGLHTUXEQLD-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-15-31(8-9-33-16)20-10-21-22(14-29-23(21)28-13-20)19-11-26-24(27-12-19)25(32)30-17(2)18-6-4-3-5-7-18/h3-7,10-14,16-17H,8-9,15H2,1-2H3,(H,28,29)(H,30,32)/t16-,17?/m0/s1.
What are the key properties of 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide?
5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 146570468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).