N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

C27H27ClFN5O — CID 46386698

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)NCc3ccc(F)cc3Cl)nc(N3CCCCC3)c12
InChIInChI=1S/C27H27ClFN5O/c1-17-18(2)34(21-9-5-3-6-10-21)26-23(17)25(33-13-7-4-8-14-33)31-24(32-26)27(35)30-16-19-11-12-20(29)15-22(19)28/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,30,35)
InChIKeyGZJNFYAZZQTJGR-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.75
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 46386698) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID46386698
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)NCc3ccc(F)cc3Cl)nc(N3CCCCC3)c12
InChIInChI=1S/C27H27ClFN5O/c1-17-18(2)34(21-9-5-3-6-10-21)26-23(17)25(33-13-7-4-8-14-33)31-24(32-26)27(35)30-16-19-11-12-20(29)15-22(19)28/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,30,35)
InChIKeyGZJNFYAZZQTJGR-UHFFFAOYSA-N
XLogP5.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,5,6-trimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829660
N-(3-chloro-4-methylphenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829708
7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829629
5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 46257814
N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829657
N-cycloheptyl-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386687
N-cyclopentyl-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829647
N-(2,6-dimethylphenyl)-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386688
7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829621
2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone
CID 50829678
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115779
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 46887143

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 46386698) is N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is Cc1c(C)n(-c2ccccc2)c2nc(C(=O)NCc3ccc(F)cc3Cl)nc(N3CCCCC3)c12.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is GZJNFYAZZQTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-17-18(2)34(21-9-5-3-6-10-21)26-23(17)25(33-13-7-4-8-14-33)31-24(32-26)27(35)30-16-19-11-12-20(29)15-22(19)28/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,30,35).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 46386698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).