(2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide

C34H30N8O2 — CID 118862996

IUPAC(2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cnc(C)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1
InChIInChI=1S/C34H30N8O2/c1-20-14-15-42-30(16-20)40-32(25-18-36-22(3)37-19-25)33(42)26-9-12-29(39-34(44)21(2)35-4)38-27(26)10-6-23-7-11-28-24(17-23)8-13-31(43)41(28)5/h7-9,11-19,21,35H,1-5H3,(H,38,39,44)/t21-/m0/s1
InChIKeyKNODPLACRRUGBI-NRFANRHFSA-N
MW582.67 g/mol
LogP4.27
Rot. Bonds5

About (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide

(2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide (PubChem CID 118862996) has the molecular formula C34H30N8O2 and a molecular weight of 582.67 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide
PubChem CID118862996
Molecular FormulaC34H30N8O2
Molecular Weight582.67 g/mol
Exact Mass582.25
IUPAC Name(2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cnc(C)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1
InChIInChI=1S/C34H30N8O2/c1-20-14-15-42-30(16-20)40-32(25-18-36-22(3)37-19-25)33(42)26-9-12-29(39-34(44)21(2)35-4)38-27(26)10-6-23-7-11-28-24(17-23)8-13-31(43)41(28)5/h7-9,11-19,21,35H,1-5H3,(H,38,39,44)/t21-/m0/s1
InChIKeyKNODPLACRRUGBI-NRFANRHFSA-N
XLogP4.27
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide (CID 118862996) is (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cnc(C)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1.
What is the InChIKey of (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide?
The InChIKey is KNODPLACRRUGBI-NRFANRHFSA-N. The full InChI is InChI=1S/C34H30N8O2/c1-20-14-15-42-30(16-20)40-32(25-18-36-22(3)37-19-25)33(42)26-9-12-29(39-34(44)21(2)35-4)38-27(26)10-6-23-7-11-28-24(17-23)8-13-31(43)41(28)5/h7-9,11-19,21,35H,1-5H3,(H,38,39,44)/t21-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide?
(2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide has a molecular weight of 582.67 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118862996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).