6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C26H31F4N7O3 — CID 171650437

IUPAC6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cc(N)nc(N2Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3C2=O)c1C(F)(F)F
InChIInChI=1S/C26H31F4N7O3/c1-15-10-18(31)33-22(20(15)26(28,29)30)37-13-17-19(23(37)38)21(35-5-3-8-39-9-7-35)34-24(32-17)40-14-25-4-2-6-36(25)12-16(27)11-25/h10,16H,2-9,11-14H2,1H3,(H2,31,33)/t16-,25?/m1/s1
InChIKeyQKOLJOIMWCCURV-ZRTDVJLTSA-N
MW565.57 g/mol
LogP3.12
Rot. Bonds5

About 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650437) has the molecular formula C26H31F4N7O3 and a molecular weight of 565.57 g/mol. Its IUPAC name is 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID171650437
Molecular FormulaC26H31F4N7O3
Molecular Weight565.57 g/mol
Exact Mass565.24
IUPAC Name6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cc(N)nc(N2Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3C2=O)c1C(F)(F)F
InChIInChI=1S/C26H31F4N7O3/c1-15-10-18(31)33-22(20(15)26(28,29)30)37-13-17-19(23(37)38)21(35-5-3-8-39-9-7-35)34-24(32-17)40-14-25-4-2-6-36(25)12-16(27)11-25/h10,16H,2-9,11-14H2,1H3,(H2,31,33)/t16-,25?/m1/s1
InChIKeyQKOLJOIMWCCURV-ZRTDVJLTSA-N
XLogP3.12
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650437) is 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1cc(N)nc(N2Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3C2=O)c1C(F)(F)F.
What is the InChIKey of 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is QKOLJOIMWCCURV-ZRTDVJLTSA-N. The full InChI is InChI=1S/C26H31F4N7O3/c1-15-10-18(31)33-22(20(15)26(28,29)30)37-13-17-19(23(37)38)21(35-5-3-8-39-9-7-35)34-24(32-17)40-14-25-4-2-6-36(25)12-16(27)11-25/h10,16H,2-9,11-14H2,1H3,(H2,31,33)/t16-,25?/m1/s1.
What are the key properties of 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 565.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).