tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate

C27H34N4O3 — CID 167009557

IUPACtert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate
SMILESCNc1ccc(C)c(-c2cc(C#CC3(NC(=O)OC(C)(C)C)CC3)nc(N3CCOCC3)c2)c1
InChIInChI=1S/C27H34N4O3/c1-19-6-7-21(28-5)18-23(19)20-16-22(29-24(17-20)31-12-14-33-15-13-31)8-9-27(10-11-27)30-25(32)34-26(2,3)4/h6-7,16-18,28H,10-15H2,1-5H3,(H,30,32)
InChIKeyLQQLCZICPNWXKE-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate

tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate (PubChem CID 167009557) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate
PubChem CID167009557
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nametert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate
SMILESCNc1ccc(C)c(-c2cc(C#CC3(NC(=O)OC(C)(C)C)CC3)nc(N3CCOCC3)c2)c1
InChIInChI=1S/C27H34N4O3/c1-19-6-7-21(28-5)18-23(19)20-16-22(29-24(17-20)31-12-14-33-15-13-31)8-9-27(10-11-27)30-25(32)34-26(2,3)4/h6-7,16-18,28H,10-15H2,1-5H3,(H,30,32)
InChIKeyLQQLCZICPNWXKE-UHFFFAOYSA-N
XLogP4.34
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-[2-(1-aminocyclopropyl)ethynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate
CID 165089174
tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 157299416
N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164709641
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane
CID 165107587
N-[3-[2-(4-amino-4-methylpiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)piperidine-4-carboxamide;tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)piperidine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 158064759
N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 162764866
N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255645
tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate
CID 131723670
tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 159298366
tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162764878
(3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764901
2-cyclopropyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 134380057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate (CID 167009557) is tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate is CNc1ccc(C)c(-c2cc(C#CC3(NC(=O)OC(C)(C)C)CC3)nc(N3CCOCC3)c2)c1.
What is the InChIKey of tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?
The InChIKey is LQQLCZICPNWXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-19-6-7-21(28-5)18-23(19)20-16-22(29-24(17-20)31-12-14-33-15-13-31)8-9-27(10-11-27)30-25(32)34-26(2,3)4/h6-7,16-18,28H,10-15H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?
tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-[2-methyl-5-(methylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate is sourced from PubChem (CID 167009557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).