tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

C39H38N8O3 — CID 118863006

IUPACtert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccn2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#Cc3ccc4c(C)nccc4c3)c(-c3cnc(C)nc3)nc2c1
InChIInChI=1S/C39H38N8O3/c1-23-16-18-47-34(19-23)45-35(29-21-41-26(4)42-22-29)36(47)31-12-14-33(44-37(48)25(3)46(8)38(49)50-39(5,6)7)43-32(31)13-10-27-9-11-30-24(2)40-17-15-28(30)20-27/h9,11-12,14-22,25H,1-8H3,(H,43,44,48)
InChIKeySWKKTEYIBBKCJQ-UHFFFAOYSA-N
MW666.79 g/mol
LogP6.92
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118863006) has the molecular formula C39H38N8O3 and a molecular weight of 666.79 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID118863006
Molecular FormulaC39H38N8O3
Molecular Weight666.79 g/mol
Exact Mass666.31
IUPAC Nametert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccn2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#Cc3ccc4c(C)nccc4c3)c(-c3cnc(C)nc3)nc2c1
InChIInChI=1S/C39H38N8O3/c1-23-16-18-47-34(19-23)45-35(29-21-41-26(4)42-22-29)36(47)31-12-14-33(44-37(48)25(3)46(8)38(49)50-39(5,6)7)43-32(31)13-10-27-9-11-30-24(2)40-17-15-28(30)20-27/h9,11-12,14-22,25H,1-8H3,(H,43,44,48)
InChIKeySWKKTEYIBBKCJQ-UHFFFAOYSA-N
XLogP6.92
TPSA127.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (CID 118863006) is tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccn2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#Cc3ccc4c(C)nccc4c3)c(-c3cnc(C)nc3)nc2c1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SWKKTEYIBBKCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N8O3/c1-23-16-18-47-34(19-23)45-35(29-21-41-26(4)42-22-29)36(47)31-12-14-33(44-37(48)25(3)46(8)38(49)50-39(5,6)7)43-32(31)13-10-27-9-11-30-24(2)40-17-15-28(30)20-27/h9,11-12,14-22,25H,1-8H3,(H,43,44,48).
What are the key properties of tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 666.79 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-5-[7-methyl-2-(2-methylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118863006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).