N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C20H20BrN5O — CID 162362172

IUPACN-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CC(C)N(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C20H20BrN5O/c1-12-10-22-19-17(12)18(23-11-24-19)14-6-7-26(13(2)8-14)20(27)25-16-5-3-4-15(21)9-16/h3-5,8-11,13H,6-7H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyCGZODTDSSKPGEE-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.74
Rot. Bonds2

About N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362172) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362172
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC NameN-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CC(C)N(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C20H20BrN5O/c1-12-10-22-19-17(12)18(23-11-24-19)14-6-7-26(13(2)8-14)20(27)25-16-5-3-4-15(21)9-16/h3-5,8-11,13H,6-7H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyCGZODTDSSKPGEE-UHFFFAOYSA-N
XLogP4.74
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361969
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-pyridin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361974
N-[3-[3-[3-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362106
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362039
(2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 87552354
(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25188614
N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362135
(2S)-N-(3-bromophenyl)-N'-(4-methoxyphenyl)sulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 68746460
N-(3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 141012271
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90832560
N-(3-bromophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342287

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362172) is N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CC(C)N(C(=O)Nc4cccc(Br)c4)CC3)c12.
What is the InChIKey of N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is CGZODTDSSKPGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O/c1-12-10-22-19-17(12)18(23-11-24-19)14-6-7-26(13(2)8-14)20(27)25-16-5-3-4-15(21)9-16/h3-5,8-11,13H,6-7H2,1-2H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 426.32 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).