(3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone

C29H34F2N8O — CID 134343853

IUPAC(3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCCN(C)C(C)C1
InChIInChI=1S/C29H34F2N8O/c1-16(2)39-19(5)34-27-22(30)12-20(13-24(27)39)26-23(31)14-32-29(36-26)35-25-9-8-21(18(4)33-25)28(40)38-11-7-10-37(6)17(3)15-38/h8-9,12-14,16-17H,7,10-11,15H2,1-6H3,(H,32,33,35,36)
InChIKeySSLZUPBPEUKDBC-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.27
Rot. Bonds5

About (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone

(3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone (PubChem CID 134343853) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 g/mol. Its IUPAC name is (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
PubChem CID134343853
Molecular FormulaC29H34F2N8O
Molecular Weight548.64 g/mol
Exact Mass548.28
IUPAC Name(3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCCN(C)C(C)C1
InChIInChI=1S/C29H34F2N8O/c1-16(2)39-19(5)34-27-22(30)12-20(13-24(27)39)26-23(31)14-32-29(36-26)35-25-9-8-21(18(4)33-25)28(40)38-11-7-10-37(6)17(3)15-38/h8-9,12-14,16-17H,7,10-11,15H2,1-6H3,(H,32,33,35,36)
InChIKeySSLZUPBPEUKDBC-UHFFFAOYSA-N
XLogP5.27
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
The IUPAC name of (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone (CID 134343853) is (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone.
What is the SMILES notation for (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
The canonical SMILES for (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCCN(C)C(C)C1.
What is the InChIKey of (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
The InChIKey is SSLZUPBPEUKDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-16(2)39-19(5)34-27-22(30)12-20(13-24(27)39)26-23(31)14-32-29(36-26)35-25-9-8-21(18(4)33-25)28(40)38-11-7-10-37(6)17(3)15-38/h8-9,12-14,16-17H,7,10-11,15H2,1-6H3,(H,32,33,35,36).
What are the key properties of (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
(3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone has a molecular weight of 548.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-1,4-diazepan-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 134343853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).