(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide

C34H29N7O2 — CID 118862995

IUPAC(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cccnc3OC)nc3ccccn23)c(C#Cc2ccc3c(C)nccc3c2)n1
InChIInChI=1S/C34H29N7O2/c1-21-25-12-10-23(20-24(25)16-18-36-21)11-14-28-26(13-15-29(38-28)39-33(42)22(2)35-3)32-31(27-8-7-17-37-34(27)43-4)40-30-9-5-6-19-41(30)32/h5-10,12-13,15-20,22,35H,1-4H3,(H,38,39,42)/t22-/m0/s1
InChIKeyOOIACXVWWQFCNE-QFIPXVFZSA-N
MW567.65 g/mol
LogP5.27
Rot. Bonds6

About (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide

(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (PubChem CID 118862995) has the molecular formula C34H29N7O2 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
PubChem CID118862995
Molecular FormulaC34H29N7O2
Molecular Weight567.65 g/mol
Exact Mass567.24
IUPAC Name(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cccnc3OC)nc3ccccn23)c(C#Cc2ccc3c(C)nccc3c2)n1
InChIInChI=1S/C34H29N7O2/c1-21-25-12-10-23(20-24(25)16-18-36-21)11-14-28-26(13-15-29(38-28)39-33(42)22(2)35-3)32-31(27-8-7-17-37-34(27)43-4)40-30-9-5-6-19-41(30)32/h5-10,12-13,15-20,22,35H,1-4H3,(H,38,39,42)/t22-/m0/s1
InChIKeyOOIACXVWWQFCNE-QFIPXVFZSA-N
XLogP5.27
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (CID 118862995) is (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3cccnc3OC)nc3ccccn23)c(C#Cc2ccc3c(C)nccc3c2)n1.
What is the InChIKey of (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is OOIACXVWWQFCNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H29N7O2/c1-21-25-12-10-23(20-24(25)16-18-36-21)11-14-28-26(13-15-29(38-28)39-33(42)22(2)35-3)32-31(27-8-7-17-37-34(27)43-4)40-30-9-5-6-19-41(30)32/h5-10,12-13,15-20,22,35H,1-4H3,(H,38,39,42)/t22-/m0/s1.
What are the key properties of (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 567.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 118862995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).