1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C35H41F3N8O2 — CID 174172008

IUPAC1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ncc(C)c1-c1c(C=C)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F
InChIInChI=1S/C35H41F3N8O2/c1-5-22-15-24-29(30(48-20-35(36,37)38)28(22)27-21(3)17-41-31(40)25(27)16-39)42-32(23-7-11-44(4)12-8-23)43-33(24)45-13-9-34(10-14-45)18-46(19-34)26(47)6-2/h5-6,15-17,23,39H,1-2,7-14,18-20H2,3-4H3,(H2,40,41)/b39-16+
InChIKeyUIFMWQUNPNKVFZ-RBWYEQHESA-N
MW662.76 g/mol
LogP5.59
Rot. Bonds8

About 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 174172008) has the molecular formula C35H41F3N8O2 and a molecular weight of 662.76 g/mol. Its IUPAC name is 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID174172008
Molecular FormulaC35H41F3N8O2
Molecular Weight662.76 g/mol
Exact Mass662.33
IUPAC Name1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ncc(C)c1-c1c(C=C)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F
InChIInChI=1S/C35H41F3N8O2/c1-5-22-15-24-29(30(48-20-35(36,37)38)28(22)27-21(3)17-41-31(40)25(27)16-39)42-32(23-7-11-44(4)12-8-23)43-33(24)45-13-9-34(10-14-45)18-46(19-34)26(47)6-2/h5-6,15-17,23,39H,1-2,7-14,18-20H2,3-4H3,(H2,40,41)/b39-16+
InChIKeyUIFMWQUNPNKVFZ-RBWYEQHESA-N
XLogP5.59
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 174172008) is 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ncc(C)c1-c1c(C=C)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F.
What is the InChIKey of 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is UIFMWQUNPNKVFZ-RBWYEQHESA-N. The full InChI is InChI=1S/C35H41F3N8O2/c1-5-22-15-24-29(30(48-20-35(36,37)38)28(22)27-21(3)17-41-31(40)25(27)16-39)42-32(23-7-11-44(4)12-8-23)43-33(24)45-13-9-34(10-14-45)18-46(19-34)26(47)6-2/h5-6,15-17,23,39H,1-2,7-14,18-20H2,3-4H3,(H2,40,41)/b39-16+.
What are the key properties of 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 662.76 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-(2-amino-3-methanimidoyl-5-methyl-4-pyridinyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 174172008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).