5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine

C29H34F2N8 — CID 122668521

IUPAC5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCN1CC2CN(Cc3cnc(Nc4cc(-c5cc(F)c6nc(C)n(C(C)C)c6c5)c(F)cn4)nc3)CC2C1
InChIInChI=1S/C29H34F2N8/c1-5-37-13-21-15-38(16-22(21)14-37)12-19-9-33-29(34-10-19)36-27-8-23(25(31)11-32-27)20-6-24(30)28-26(7-20)39(17(2)3)18(4)35-28/h6-11,17,21-22H,5,12-16H2,1-4H3,(H,32,33,34,36)
InChIKeySFGBVEYBJOWHAN-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.18
Rot. Bonds7

About 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine

5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 122668521) has the molecular formula C29H34F2N8 and a molecular weight of 532.64 g/mol. Its IUPAC name is 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID122668521
Molecular FormulaC29H34F2N8
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Name5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCN1CC2CN(Cc3cnc(Nc4cc(-c5cc(F)c6nc(C)n(C(C)C)c6c5)c(F)cn4)nc3)CC2C1
InChIInChI=1S/C29H34F2N8/c1-5-37-13-21-15-38(16-22(21)14-37)12-19-9-33-29(34-10-19)36-27-8-23(25(31)11-32-27)20-6-24(30)28-26(7-20)39(17(2)3)18(4)35-28/h6-11,17,21-22H,5,12-16H2,1-4H3,(H,32,33,34,36)
InChIKeySFGBVEYBJOWHAN-UHFFFAOYSA-N
XLogP5.18
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine (CID 122668521) is 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine is CCN1CC2CN(Cc3cnc(Nc4cc(-c5cc(F)c6nc(C)n(C(C)C)c6c5)c(F)cn4)nc3)CC2C1.
What is the InChIKey of 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is SFGBVEYBJOWHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8/c1-5-37-13-21-15-38(16-22(21)14-37)12-19-9-33-29(34-10-19)36-27-8-23(25(31)11-32-27)20-6-24(30)28-26(7-20)39(17(2)3)18(4)35-28/h6-11,17,21-22H,5,12-16H2,1-4H3,(H,32,33,34,36).
What are the key properties of 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?
5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 532.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 122668521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).