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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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).