N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide

C21H22N4O — CID 171511553

IUPACN-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
SMILESCc1ccc(NC(=O)N2C3CCC2CC3)cc1-c1cnc2cccn2c1
InChIInChI=1S/C21H22N4O/c1-14-4-5-16(23-21(26)25-17-6-7-18(25)9-8-17)11-19(14)15-12-22-20-3-2-10-24(20)13-15/h2-5,10-13,17-18H,6-9H2,1H3,(H,23,26)
InChIKeyRXLDAUKJFNDGDS-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.47
Rot. Bonds2

About N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide

N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide (PubChem CID 171511553) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
PubChem CID171511553
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
SMILESCc1ccc(NC(=O)N2C3CCC2CC3)cc1-c1cnc2cccn2c1
InChIInChI=1S/C21H22N4O/c1-14-4-5-16(23-21(26)25-17-6-7-18(25)9-8-17)11-19(14)15-12-22-20-3-2-10-24(20)13-15/h2-5,10-13,17-18H,6-9H2,1H3,(H,23,26)
InChIKeyRXLDAUKJFNDGDS-UHFFFAOYSA-N
XLogP4.47
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511493
cis-(1R,2S)-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-2-pyridin-2-ylcyclobutane-1-carboxamide;molecular hydrogen
CID 171511787
ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen
CID 171511694
N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)formamide
CID 171511522
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
(1R,2S,5R)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617417
(1S)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617237
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
N-[3-(4-cyanopyrazolo[1,5-a]pyridin-6-yl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511804

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide?
The IUPAC name of N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide (CID 171511553) is N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide.
What is the SMILES notation for N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide?
The canonical SMILES for N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide is Cc1ccc(NC(=O)N2C3CCC2CC3)cc1-c1cnc2cccn2c1.
What is the InChIKey of N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide?
The InChIKey is RXLDAUKJFNDGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-4-5-16(23-21(26)25-17-6-7-18(25)9-8-17)11-19(14)15-12-22-20-3-2-10-24(20)13-15/h2-5,10-13,17-18H,6-9H2,1H3,(H,23,26).
What are the key properties of N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide?
N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide is sourced from PubChem (CID 171511553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).