7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine

C28H39F3N6O — CID 170704270

IUPAC7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCCN(C)c1nc(OCC23CCCN2CCC3)nc2c1CC(C)C(c1nc(N)cc(C)c1C(F)(F)F)C2
InChIInChI=1S/C28H39F3N6O/c1-5-10-36(4)25-20-13-17(2)19(24-23(28(29,30)31)18(3)14-22(32)34-24)15-21(20)33-26(35-25)38-16-27-8-6-11-37(27)12-7-9-27/h14,17,19H,5-13,15-16H2,1-4H3,(H2,32,34)
InChIKeyJALKPWFLXJBFOK-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.15
Rot. Bonds7

About 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine

7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 170704270) has the molecular formula C28H39F3N6O and a molecular weight of 532.66 g/mol. Its IUPAC name is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID170704270
Molecular FormulaC28H39F3N6O
Molecular Weight532.66 g/mol
Exact Mass532.31
IUPAC Name7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCCN(C)c1nc(OCC23CCCN2CCC3)nc2c1CC(C)C(c1nc(N)cc(C)c1C(F)(F)F)C2
InChIInChI=1S/C28H39F3N6O/c1-5-10-36(4)25-20-13-17(2)19(24-23(28(29,30)31)18(3)14-22(32)34-24)15-21(20)33-26(35-25)38-16-27-8-6-11-37(27)12-7-9-27/h14,17,19H,5-13,15-16H2,1-4H3,(H2,32,34)
InChIKeyJALKPWFLXJBFOK-UHFFFAOYSA-N
XLogP5.15
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine with MolForge

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Related Compounds

1-[(3S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389353
2-[(2S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509810
2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509917
2-[(2S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509923
2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509924
2-[(2S)-4-[(7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-3-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 176732791
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 138638350
1-[(3S)-4-[(6R,7R)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146380059
1-[(3S)-4-[(6S,7S)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146380076
2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
CID 146380084
3-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 146380085
2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 146380127

Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 170704270) is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine is CCCN(C)c1nc(OCC23CCCN2CCC3)nc2c1CC(C)C(c1nc(N)cc(C)c1C(F)(F)F)C2.
What is the InChIKey of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is JALKPWFLXJBFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O/c1-5-10-36(4)25-20-13-17(2)19(24-23(28(29,30)31)18(3)14-22(32)34-24)15-21(20)33-26(35-25)38-16-27-8-6-11-37(27)12-7-9-27/h14,17,19H,5-13,15-16H2,1-4H3,(H2,32,34).
What are the key properties of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine?
7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 532.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N,6-dimethyl-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 170704270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).