(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C29H32F2N8O — CID 118859752

IUPAC(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1C2CCC1CN(C(=O)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C29H32F2N8O/c1-5-38-20-7-8-21(38)15-37(14-20)28(40)18-6-9-25(32-12-18)35-29-33-13-23(31)26(36-29)19-10-22(30)27-24(11-19)39(16(2)3)17(4)34-27/h6,9-13,16,20-21H,5,7-8,14-15H2,1-4H3,(H,32,33,35,36)
InChIKeyPJONCUWAKLSBBF-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.11
Rot. Bonds6

About (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118859752) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID118859752
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1C2CCC1CN(C(=O)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C29H32F2N8O/c1-5-38-20-7-8-21(38)15-37(14-20)28(40)18-6-9-25(32-12-18)35-29-33-13-23(31)26(36-29)19-10-22(30)27-24(11-19)39(16(2)3)17(4)34-27/h6,9-13,16,20-21H,5,7-8,14-15H2,1-4H3,(H,32,33,35,36)
InChIKeyPJONCUWAKLSBBF-UHFFFAOYSA-N
XLogP5.11
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118859752) is (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1C2CCC1CN(C(=O)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.
What is the InChIKey of (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 PJONCUWAKLSBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-5-38-20-7-8-21(38)15-37(14-20)28(40)18-6-9-25(32-12-18)35-29-33-13-23(31)26(36-29)19-10-22(30)27-24(11-19)39(16(2)3)17(4)34-27/h6,9-13,16,20-21H,5,7-8,14-15H2,1-4H3,(H,32,33,35,36).
What are the key properties of (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 546.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-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 118859752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).