6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C27H30F6N8O — CID 176991835

IUPAC6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ncc3c(N4CC5CCC(C(F)F)(C4)N5)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C27H30F6N8O/c1-13-8-17(34)36-21(18(13)27(31,32)33)22-19(28)20-16(9-35-22)23(38-25(37-20)42-11-15-4-3-7-40(15)2)41-10-14-5-6-26(12-41,39-14)24(29)30/h8-9,14-15,24,39H,3-7,10-12H2,1-2H3,(H2,34,36)
InChIKeyFPQJWYRDGHUFPK-UHFFFAOYSA-N
MW596.58 g/mol
LogP4.18
Rot. Bonds6

About 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176991835) has the molecular formula C27H30F6N8O and a molecular weight of 596.58 g/mol. Its IUPAC name is 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID176991835
Molecular FormulaC27H30F6N8O
Molecular Weight596.58 g/mol
Exact Mass596.24
IUPAC Name6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ncc3c(N4CC5CCC(C(F)F)(C4)N5)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C27H30F6N8O/c1-13-8-17(34)36-21(18(13)27(31,32)33)22-19(28)20-16(9-35-22)23(38-25(37-20)42-11-15-4-3-7-40(15)2)41-10-14-5-6-26(12-41,39-14)24(29)30/h8-9,14-15,24,39H,3-7,10-12H2,1-2H3,(H2,34,36)
InChIKeyFPQJWYRDGHUFPK-UHFFFAOYSA-N
XLogP4.18
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175852827
4-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 176992050
1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535386
6-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123890
6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene
CID 168962060
6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176992027
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
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
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-chloropropan-1-one
CID 164704988
6-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoroquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123748
7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
CID 176991913
2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile
CID 176946897

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176991835) is 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2ncc3c(N4CC5CCC(C(F)F)(C4)N5)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is FPQJWYRDGHUFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N8O/c1-13-8-17(34)36-21(18(13)27(31,32)33)22-19(28)20-16(9-35-22)23(38-25(37-20)42-11-15-4-3-7-40(15)2)41-10-14-5-6-26(12-41,39-14)24(29)30/h8-9,14-15,24,39H,3-7,10-12H2,1-2H3,(H2,34,36).
What are the key properties of 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 596.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176991835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).