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

C26H29F5N8O — CID 170704700

IUPAC7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine
SMILESCN(CC1CNC1)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3nc(N)ccc3C(F)(F)F)ncc12
InChIInChI=1S/C26H29F5N8O/c1-38(11-14-8-33-9-14)23-16-10-34-22(21-17(26(29,30)31)3-4-18(32)35-21)19(28)20(16)36-24(37-23)40-13-25-5-2-6-39(25)12-15(27)7-25/h3-4,10,14-15,33H,2,5-9,11-13H2,1H3,(H2,32,35)/t15-,25+/m1/s1
InChIKeyNEGLUYBUGBTTES-BZQUYTCOSA-N
MW564.56 g/mol
LogP3.44
Rot. Bonds7

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

7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170704700) has the molecular formula C26H29F5N8O and a molecular weight of 564.56 g/mol. Its IUPAC name is 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine
PubChem CID170704700
Molecular FormulaC26H29F5N8O
Molecular Weight564.56 g/mol
Exact Mass564.24
IUPAC Name7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine
SMILESCN(CC1CNC1)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3nc(N)ccc3C(F)(F)F)ncc12
InChIInChI=1S/C26H29F5N8O/c1-38(11-14-8-33-9-14)23-16-10-34-22(21-17(26(29,30)31)3-4-18(32)35-21)19(28)20(16)36-24(37-23)40-13-25-5-2-6-39(25)12-15(27)7-25/h3-4,10,14-15,33H,2,5-9,11-13H2,1H3,(H2,32,35)/t15-,25+/m1/s1
InChIKeyNEGLUYBUGBTTES-BZQUYTCOSA-N
XLogP3.44
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
CID 170704538
1-[3-[[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-yn-1-one
CID 170704611
6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167294072
7-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-6-(trifluoromethyl)quinazolin-4-amine
CID 170768554
1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167120452
tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
CID 170704384
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine
CID 164521261
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine
CID 170619004
tert-butyl 3-[[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
CID 175978133
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(2,2,2-trifluoroethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766824
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-yl-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 175977921
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
CID 166550294

Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine (CID 170704700) is 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine is CN(CC1CNC1)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3nc(N)ccc3C(F)(F)F)ncc12.
What is the InChIKey of 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is NEGLUYBUGBTTES-BZQUYTCOSA-N. The full InChI is InChI=1S/C26H29F5N8O/c1-38(11-14-8-33-9-14)23-16-10-34-22(21-17(26(29,30)31)3-4-18(32)35-21)19(28)20(16)36-24(37-23)40-13-25-5-2-6-39(25)12-15(27)7-25/h3-4,10,14-15,33H,2,5-9,11-13H2,1H3,(H2,32,35)/t15-,25+/m1/s1.
What are the key properties of 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine?
7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 564.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170704700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).