tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate

C26H35N5O4 — CID 137390224

IUPACtert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
SMILESC#CCOc1cc2nc(N3CCCC3)nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2cc1OC
InChIInChI=1S/C26H35N5O4/c1-6-14-34-22-16-20-19(15-21(22)33-5)23(29-24(28-20)30-11-7-8-12-30)27-18-10-9-13-31(17-18)25(32)35-26(2,3)4/h1,15-16,18H,7-14,17H2,2-5H3,(H,27,28,29)/t18-/m1/s1
InChIKeyJOPQFEZZHABXPT-GOSISDBHSA-N
MW481.60 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 137390224) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
PubChem CID137390224
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Nametert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
SMILESC#CCOc1cc2nc(N3CCCC3)nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2cc1OC
InChIInChI=1S/C26H35N5O4/c1-6-14-34-22-16-20-19(15-21(22)33-5)23(29-24(28-20)30-11-7-8-12-30)27-18-10-9-13-31(17-18)25(32)35-26(2,3)4/h1,15-16,18H,7-14,17H2,2-5H3,(H,27,28,29)/t18-/m1/s1
InChIKeyJOPQFEZZHABXPT-GOSISDBHSA-N
XLogP4.06
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate 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

1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate
CID 146669548
N-(1-benzylpiperidin-3-yl)-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine
CID 71738605
ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate
CID 44561028
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
N-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 164628599
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
N-cyclopropyl-2-(4-ethylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 139592905
tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 142512451
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl (3R)-3-[[1-(4-bromo-2-methoxyphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate (CID 137390224) is tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate is C#CCOc1cc2nc(N3CCCC3)nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c2cc1OC.
What is the InChIKey of tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is JOPQFEZZHABXPT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-6-14-34-22-16-20-19(15-21(22)33-5)23(29-24(28-20)30-11-7-8-12-30)27-18-10-9-13-31(17-18)25(32)35-26(2,3)4/h1,15-16,18H,7-14,17H2,2-5H3,(H,27,28,29)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-methoxy-7-prop-2-ynoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 137390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).