2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide

C22H21N7O — CID 46986988

IUPAC2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide
SMILESCc1ccc2c(C(=O)NC(C)c3ccncn3)cc(-c3cnc(N)nc3)nc2c1C
InChIInChI=1S/C22H21N7O/c1-12-4-5-16-17(21(30)28-14(3)18-6-7-24-11-27-18)8-19(29-20(16)13(12)2)15-9-25-22(23)26-10-15/h4-11,14H,1-3H3,(H,28,30)(H2,23,25,26)
InChIKeyPCVUPMPJIGYSLV-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.17
Rot. Bonds4

About 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide

2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide (PubChem CID 46986988) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide
PubChem CID46986988
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide
SMILESCc1ccc2c(C(=O)NC(C)c3ccncn3)cc(-c3cnc(N)nc3)nc2c1C
InChIInChI=1S/C22H21N7O/c1-12-4-5-16-17(21(30)28-14(3)18-6-7-24-11-27-18)8-19(29-20(16)13(12)2)15-9-25-22(23)26-10-15/h4-11,14H,1-3H3,(H,28,30)(H2,23,25,26)
InChIKeyPCVUPMPJIGYSLV-UHFFFAOYSA-N
XLogP3.17
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-7,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 2965475
7-chloro-8-methyl-2-pyridin-4-yl-N-[(1S)-1-pyridin-4-ylethyl]quinoline-4-carboxamide
CID 1261502
N-(1-pyrimidin-4-ylethyl)quinazoline-8-carboxamide
CID 140575340
N,7,8-trimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-N-propylquinoline-4-carboxamide
CID 46989303
3-amino-6-(2-chloro-6-methyl-4-pyridinyl)-5-phenyl-N-(1-pyrimidin-4-ylethyl)pyrazine-2-carboxamide
CID 166664239
[2-[2-(2-methoxyethyl)pyrimidin-5-yl]-7,8-dimethylquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 46990469
[7,8-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)quinolin-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 46992353
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 2220449
[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 46992667
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
CID 70748741
6-(5-methylthiophen-2-yl)-1-propan-2-yl-N-(1-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46524468
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2,7,8-trimethylquinoline-4-carboxamide
CID 70747319

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide (CID 46986988) is 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide is Cc1ccc2c(C(=O)NC(C)c3ccncn3)cc(-c3cnc(N)nc3)nc2c1C.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide?
The InChIKey is PCVUPMPJIGYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-12-4-5-16-17(21(30)28-14(3)18-6-7-24-11-27-18)8-19(29-20(16)13(12)2)15-9-25-22(23)26-10-15/h4-11,14H,1-3H3,(H,28,30)(H2,23,25,26).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide?
2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-7,8-dimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 46986988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).