6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C30H33F6N7O — CID 170561509

IUPAC6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CC(F)(F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H33F6N7O/c1-16-11-21(37)39-24(22(16)30(34,35)36)19-5-6-20-25(23(19)31)40-27(41-26(20)42-10-7-17-3-4-18(12-42)38-17)44-15-28-8-2-9-43(28)14-29(32,33)13-28/h5-6,11,17-18,38H,2-4,7-10,12-15H2,1H3,(H2,37,39)/t17-,18+,28?/m1/s1
InChIKeyWGDUJSVHFOHZPL-PHJFFFLHSA-N
MW621.63 g/mol
LogP5.32
Rot. Bonds5

About 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170561509) has the molecular formula C30H33F6N7O and a molecular weight of 621.63 g/mol. Its IUPAC name is 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170561509
Molecular FormulaC30H33F6N7O
Molecular Weight621.63 g/mol
Exact Mass621.27
IUPAC Name6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CC(F)(F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C30H33F6N7O/c1-16-11-21(37)39-24(22(16)30(34,35)36)19-5-6-20-25(23(19)31)40-27(41-26(20)42-10-7-17-3-4-18(12-42)38-17)44-15-28-8-2-9-43(28)14-29(32,33)13-28/h5-6,11,17-18,38H,2-4,7-10,12-15H2,1H3,(H2,37,39)/t17-,18+,28?/m1/s1
InChIKeyWGDUJSVHFOHZPL-PHJFFFLHSA-N
XLogP5.32
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine 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 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170561509) is 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CC(F)(F)C5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is WGDUJSVHFOHZPL-PHJFFFLHSA-N. The full InChI is InChI=1S/C30H33F6N7O/c1-16-11-21(37)39-24(22(16)30(34,35)36)19-5-6-20-25(23(19)31)40-27(41-26(20)42-10-7-17-3-4-18(12-42)38-17)44-15-28-8-2-9-43(28)14-29(32,33)13-28/h5-6,11,17-18,38H,2-4,7-10,12-15H2,1H3,(H2,37,39)/t17-,18+,28?/m1/s1.
What are the key properties of 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 621.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170561509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).