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

C29H34F2N8O — CID 118693517

IUPAC(4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1C(C)CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C
InChIInChI=1S/C29H34F2N8O/c1-7-38-17(4)14-37(15-18(38)5)28(40)20-8-9-25(32-12-20)35-29-33-13-23(31)26(36-29)21-10-22(30)27-24(11-21)39(16(2)3)19(6)34-27/h8-13,16-18H,7,14-15H2,1-6H3,(H,32,33,35,36)
InChIKeyRIOQXWACKTXZGL-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.35
Rot. Bonds6

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

(4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118693517) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 g/mol. Its IUPAC name is (4-ethyl-3,5-dimethylpiperazin-1-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(4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID118693517
Molecular FormulaC29H34F2N8O
Molecular Weight548.64 g/mol
Exact Mass548.28
IUPAC Name(4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1C(C)CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C
InChIInChI=1S/C29H34F2N8O/c1-7-38-17(4)14-37(15-18(38)5)28(40)20-8-9-25(32-12-20)35-29-33-13-23(31)26(36-29)21-10-22(30)27-24(11-21)39(16(2)3)19(6)34-27/h8-13,16-18H,7,14-15H2,1-6H3,(H,32,33,35,36)
InChIKeyRIOQXWACKTXZGL-UHFFFAOYSA-N
XLogP5.35
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-ethyl-3,5-dimethylpiperazin-1-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 (4-ethyl-3,5-dimethylpiperazin-1-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 (4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118693517) is (4-ethyl-3,5-dimethylpiperazin-1-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 (4-ethyl-3,5-dimethylpiperazin-1-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 (4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1C(C)CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1C.
What is the InChIKey of (4-ethyl-3,5-dimethylpiperazin-1-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 RIOQXWACKTXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-7-38-17(4)14-37(15-18(38)5)28(40)20-8-9-25(32-12-20)35-29-33-13-23(31)26(36-29)21-10-22(30)27-24(11-21)39(16(2)3)19(6)34-27/h8-13,16-18H,7,14-15H2,1-6H3,(H,32,33,35,36).
What are the key properties of (4-ethyl-3,5-dimethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(4-ethyl-3,5-dimethylpiperazin-1-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 548.64 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3,5-dimethylpiperazin-1-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 118693517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).