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

C26H30F4N8O — CID 166076050

IUPAC6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2nc3nc(OC[C@@H]4CCCN4C)nc(N4CC5CCC(C4)N5)c3cc2F)c1C(F)(F)F
InChIInChI=1S/C26H30F4N8O/c1-13-8-19(31)33-22(20(13)26(28,29)30)21-18(27)9-17-23(34-21)35-25(39-12-16-4-3-7-37(16)2)36-24(17)38-10-14-5-6-15(11-38)32-14/h8-9,14-16,32H,3-7,10-12H2,1-2H3,(H2,31,33)/t14?,15?,16-/m0/s1
InChIKeyVYPOJDZBLMMNFX-GPANFISMSA-N
MW546.57 g/mol
LogP3.55
Rot. Bonds5

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

6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 166076050) has the molecular formula C26H30F4N8O and a molecular weight of 546.57 g/mol. Its IUPAC name is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID166076050
Molecular FormulaC26H30F4N8O
Molecular Weight546.57 g/mol
Exact Mass546.25
IUPAC Name6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2nc3nc(OC[C@@H]4CCCN4C)nc(N4CC5CCC(C4)N5)c3cc2F)c1C(F)(F)F
InChIInChI=1S/C26H30F4N8O/c1-13-8-19(31)33-22(20(13)26(28,29)30)21-18(27)9-17-23(34-21)35-25(39-12-16-4-3-7-37(16)2)36-24(17)38-10-14-5-6-15(11-38)32-14/h8-9,14-16,32H,3-7,10-12H2,1-2H3,(H2,31,33)/t14?,15?,16-/m0/s1
InChIKeyVYPOJDZBLMMNFX-GPANFISMSA-N
XLogP3.55
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11453683, Example 19
CID 156124777
US11453683, Example 20
CID 156124789
US11453683, Example 306
CID 156124852
US11453683, Example 265
CID 156124960
US11453683, Example 292
CID 156125046
US11453683, Example 293
CID 156125055
US11453683, Example 370
CID 156125059
US11453683, Example 383
CID 156125241
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123962
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]methyl]-2-fluoroethanamine
CID 59703524
US11453683, Example 421
CID 156124748
US11453683, Example 415
CID 156124771

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 166076050) is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2nc3nc(OC[C@@H]4CCCN4C)nc(N4CC5CCC(C4)N5)c3cc2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VYPOJDZBLMMNFX-GPANFISMSA-N. The full InChI is InChI=1S/C26H30F4N8O/c1-13-8-19(31)33-22(20(13)26(28,29)30)21-18(27)9-17-23(34-21)35-25(39-12-16-4-3-7-37(16)2)36-24(17)38-10-14-5-6-15(11-38)32-14/h8-9,14-16,32H,3-7,10-12H2,1-2H3,(H2,31,33)/t14?,15?,16-/m0/s1.
What are the key properties of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 546.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166076050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).