(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C28H30F2N8O — CID 118693545

IUPAC(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CC2CC1CN2C(=O)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C28H30F2N8O/c1-5-36-13-20-10-19(36)14-37(20)27(39)17-6-7-24(31-11-17)34-28-32-12-22(30)25(35-28)18-8-21(29)26-23(9-18)38(15(2)3)16(4)33-26/h6-9,11-12,15,19-20H,5,10,13-14H2,1-4H3,(H,31,32,34,35)
InChIKeyOSMKYCDSIJKDRH-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.72
Rot. Bonds6

About (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118693545) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID118693545
Molecular FormulaC28H30F2N8O
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CC2CC1CN2C(=O)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C28H30F2N8O/c1-5-36-13-20-10-19(36)14-37(20)27(39)17-6-7-24(31-11-17)34-28-32-12-22(30)25(35-28)18-8-21(29)26-23(9-18)38(15(2)3)16(4)33-26/h6-9,11-12,15,19-20H,5,10,13-14H2,1-4H3,(H,31,32,34,35)
InChIKeyOSMKYCDSIJKDRH-UHFFFAOYSA-N
XLogP4.72
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118693545) is (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CC2CC1CN2C(=O)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.
What is the InChIKey of (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is OSMKYCDSIJKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-5-36-13-20-10-19(36)14-37(20)27(39)17-6-7-24(31-11-17)34-28-32-12-22(30)25(35-28)18-8-21(29)26-23(9-18)38(15(2)3)16(4)33-26/h6-9,11-12,15,19-20H,5,10,13-14H2,1-4H3,(H,31,32,34,35).
What are the key properties of (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 532.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 118693545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).