(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine

C29H39F4N7O — CID 170704099

IUPAC(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1cc(N)nc([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N(C)CC4CNC4)c3C[C@H]2C)c1C(F)(F)F
InChIInChI=1S/C29H39F4N7O/c1-16-7-21-22(9-20(16)25-24(29(31,32)33)17(2)8-23(34)37-25)36-27(38-26(21)39(3)13-18-11-35-12-18)41-15-28-5-4-6-40(28)14-19(30)10-28/h8,16,18-20,35H,4-7,9-15H2,1-3H3,(H2,34,37)/t16-,19-,20-,28+/m1/s1
InChIKeyCIZAALXHMDZDLC-RDXRAKSTSA-N
MW577.67 g/mol
LogP3.91
Rot. Bonds7

About (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine

(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 170704099) has the molecular formula C29H39F4N7O and a molecular weight of 577.67 g/mol. Its IUPAC name is (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID170704099
Molecular FormulaC29H39F4N7O
Molecular Weight577.67 g/mol
Exact Mass577.32
IUPAC Name(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1cc(N)nc([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N(C)CC4CNC4)c3C[C@H]2C)c1C(F)(F)F
InChIInChI=1S/C29H39F4N7O/c1-16-7-21-22(9-20(16)25-24(29(31,32)33)17(2)8-23(34)37-25)36-27(38-26(21)39(3)13-18-11-35-12-18)41-15-28-5-4-6-40(28)14-19(30)10-28/h8,16,18-20,35H,4-7,9-15H2,1-3H3,(H2,34,37)/t16-,19-,20-,28+/m1/s1
InChIKeyCIZAALXHMDZDLC-RDXRAKSTSA-N
XLogP3.91
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 170704099) is (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine is Cc1cc(N)nc([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N(C)CC4CNC4)c3C[C@H]2C)c1C(F)(F)F.
What is the InChIKey of (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is CIZAALXHMDZDLC-RDXRAKSTSA-N. The full InChI is InChI=1S/C29H39F4N7O/c1-16-7-21-22(9-20(16)25-24(29(31,32)33)17(2)8-23(34)37-25)36-27(38-26(21)39(3)13-18-11-35-12-18)41-15-28-5-4-6-40(28)14-19(30)10-28/h8,16,18-20,35H,4-7,9-15H2,1-3H3,(H2,34,37)/t16-,19-,20-,28+/m1/s1.
What are the key properties of (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 577.67 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 170704099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).