2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide

C27H24N6O — CID 166709907

IUPAC2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3cnc4ccccc4c3)C(C)c3ncccn3)ccc2nc1N
InChIInChI=1S/C27H24N6O/c1-17-12-22-14-21(8-9-24(22)32-25(17)28)27(34)33(18(2)26-29-10-5-11-30-26)16-19-13-20-6-3-4-7-23(20)31-15-19/h3-15,18H,16H2,1-2H3,(H2,28,32)
InChIKeyPHARWVQJQRLYRR-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.87
Rot. Bonds5

About 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide

2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide (PubChem CID 166709907) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide
PubChem CID166709907
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3cnc4ccccc4c3)C(C)c3ncccn3)ccc2nc1N
InChIInChI=1S/C27H24N6O/c1-17-12-22-14-21(8-9-24(22)32-25(17)28)27(34)33(18(2)26-29-10-5-11-30-26)16-19-13-20-6-3-4-7-23(20)31-15-19/h3-15,18H,16H2,1-2H3,(H2,28,32)
InChIKeyPHARWVQJQRLYRR-UHFFFAOYSA-N
XLogP4.87
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830805
2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
CID 166709785
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830214
2-amino-N-[(6-cyano-2-methyl-3-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830417
2-amino-N-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830648
2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830834
2-amino-3-methyl-N-[[5-(oxan-4-yl)-2-pyridinyl]methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830132
2-amino-3-methyl-N-[(5-morpholin-4-yl-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830676
2-amino-N-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830428
2-amino-3-chloro-N-[[5-(difluoromethyl)-2-pyridinyl]methyl]-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
CID 166710038
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
CID 166709771
2-amino-N-[[5-(dimethylcarbamoyl)-2-pyridinyl]methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
CID 156830049

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide (CID 166709907) is 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3cnc4ccccc4c3)C(C)c3ncccn3)ccc2nc1N.
What is the InChIKey of 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide?
The InChIKey is PHARWVQJQRLYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-17-12-22-14-21(8-9-24(22)32-25(17)28)27(34)33(18(2)26-29-10-5-11-30-26)16-19-13-20-6-3-4-7-23(20)31-15-19/h3-15,18H,16H2,1-2H3,(H2,28,32).
What are the key properties of 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide?
2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide is sourced from PubChem (CID 166709907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).