4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C25H23ClN6O3 — CID 87666816

IUPAC4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C(=O)n1ccc2c(Cl)ncnc21)c1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1
InChIInChI=1S/C25H23ClN6O3/c1-30(25(34)32-10-9-21-22(26)27-16-28-23(21)32)19-7-5-17(6-8-19)24(33)29-18-3-2-4-20(15-18)31-11-13-35-14-12-31/h2-10,15-16H,11-14H2,1H3,(H,29,33)
InChIKeyVFFBVTYUXBQKJO-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.28
Rot. Bonds4

About 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 87666816) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID87666816
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C(=O)n1ccc2c(Cl)ncnc21)c1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1
InChIInChI=1S/C25H23ClN6O3/c1-30(25(34)32-10-9-21-22(26)27-16-28-23(21)32)19-7-5-17(6-8-19)24(33)29-18-3-2-4-20(15-18)31-11-13-35-14-12-31/h2-10,15-16H,11-14H2,1H3,(H,29,33)
InChIKeyVFFBVTYUXBQKJO-UHFFFAOYSA-N
XLogP4.28
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-morpholin-4-ylbenzamide
CID 21173939
4-(1,3-dithiolan-2-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 75416504
4-bromo-3-(dimethylsulfamoyl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 55978304
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
3-(carbamoylamino)-N-(3-morpholin-4-ylphenyl)benzamide
CID 86821869
N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11296366
2,5-dichloro-N-(3-morpholin-4-ylphenyl)benzamide
CID 55952430
N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-4-morpholin-4-ylbenzamide
CID 46974679
N-(3-acetylphenyl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 109206676
5-(furan-2-yl)-N-(3-morpholin-4-ylphenyl)-1,2-oxazole-3-carboxamide
CID 110618704

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 87666816) is 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is CN(C(=O)n1ccc2c(Cl)ncnc21)c1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is VFFBVTYUXBQKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-30(25(34)32-10-9-21-22(26)27-16-28-23(21)32)19-7-5-17(6-8-19)24(33)29-18-3-2-4-20(15-18)31-11-13-35-14-12-31/h2-10,15-16H,11-14H2,1H3,(H,29,33).
What are the key properties of 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 490.95 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 87666816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).