4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C35H40ClF3N10 — CID 126619307

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESNc1nc(-c2cccc(C(F)(F)F)c2)cc(N2CC3CCCNC3C2)n1.Nc1nc(-c2cccc(Cl)c2)cc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C18H20F3N5.C17H20ClN5/c19-18(20,21)13-5-1-3-11(7-13)14-8-16(25-17(22)24-14)26-9-12-4-2-6-23-15(12)10-26;18-13-5-1-3-11(7-13)14-8-16(22-17(19)21-14)23-9-12-4-2-6-20-15(12)10-23/h1,3,5,7-8,12,15,23H,2,4,6,9-10H2,(H2,22,24,25);1,3,5,7-8,12,15,20H,2,4,6,9-10H2,(H2,19,21,22)
InChIKeyIUBKFOSXTLJRHW-UHFFFAOYSA-N
MW693.22 g/mol
LogP5.50
Rot. Bonds4

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 126619307) has the molecular formula C35H40ClF3N10 and a molecular weight of 693.22 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID126619307
Molecular FormulaC35H40ClF3N10
Molecular Weight693.22 g/mol
Exact Mass692.31
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESNc1nc(-c2cccc(C(F)(F)F)c2)cc(N2CC3CCCNC3C2)n1.Nc1nc(-c2cccc(Cl)c2)cc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C18H20F3N5.C17H20ClN5/c19-18(20,21)13-5-1-3-11(7-13)14-8-16(25-17(22)24-14)26-9-12-4-2-6-23-15(12)10-26;18-13-5-1-3-11(7-13)14-8-16(22-17(19)21-14)23-9-12-4-2-6-20-15(12)10-23/h1,3,5,7-8,12,15,23H,2,4,6,9-10H2,(H2,22,24,25);1,3,5,7-8,12,15,20H,2,4,6,9-10H2,(H2,19,21,22)
InChIKeyIUBKFOSXTLJRHW-UHFFFAOYSA-N
XLogP5.50
TPSA134.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 126619307) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is Nc1nc(-c2cccc(C(F)(F)F)c2)cc(N2CC3CCCNC3C2)n1.Nc1nc(-c2cccc(Cl)c2)cc(N2CC3CCCNC3C2)n1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is IUBKFOSXTLJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5.C17H20ClN5/c19-18(20,21)13-5-1-3-11(7-13)14-8-16(25-17(22)24-14)26-9-12-4-2-6-23-15(12)10-26;18-13-5-1-3-11(7-13)14-8-16(22-17(19)21-14)23-9-12-4-2-6-20-15(12)10-23/h1,3,5,7-8,12,15,23H,2,4,6,9-10H2,(H2,22,24,25);1,3,5,7-8,12,15,20H,2,4,6,9-10H2,(H2,19,21,22).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 693.22 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-chlorophenyl)pyrimidin-2-amine;4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 126619307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).