4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide

C29H33F2N9O2 — CID 118693520

IUPAC4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide
SMILESCCNC1(C(N)=O)CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H33F2N9O2/c1-5-35-29(27(32)42)8-10-39(11-9-29)26(41)18-6-7-23(33-14-18)37-28-34-15-21(31)24(38-28)19-12-20(30)25-22(13-19)40(16(2)3)17(4)36-25/h6-7,12-16,35H,5,8-11H2,1-4H3,(H2,32,42)(H,33,34,37,38)
InChIKeySQTIOQKREZCFGS-UHFFFAOYSA-N
MW577.64 g/mol
LogP3.87
Rot. Bonds8

About 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide

4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 118693520) has the molecular formula C29H33F2N9O2 and a molecular weight of 577.64 g/mol. Its IUPAC name is 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide
PubChem CID118693520
Molecular FormulaC29H33F2N9O2
Molecular Weight577.64 g/mol
Exact Mass577.27
IUPAC Name4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide
SMILESCCNC1(C(N)=O)CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H33F2N9O2/c1-5-35-29(27(32)42)8-10-39(11-9-29)26(41)18-6-7-23(33-14-18)37-28-34-15-21(31)24(38-28)19-12-20(30)25-22(13-19)40(16(2)3)17(4)36-25/h6-7,12-16,35H,5,8-11H2,1-4H3,(H2,32,42)(H,33,34,37,38)
InChIKeySQTIOQKREZCFGS-UHFFFAOYSA-N
XLogP3.87
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide (CID 118693520) is 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide is CCNC1(C(N)=O)CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is SQTIOQKREZCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O2/c1-5-35-29(27(32)42)8-10-39(11-9-29)26(41)18-6-7-23(33-14-18)37-28-34-15-21(31)24(38-28)19-12-20(30)25-22(13-19)40(16(2)3)17(4)36-25/h6-7,12-16,35H,5,8-11H2,1-4H3,(H2,32,42)(H,33,34,37,38).
What are the key properties of 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide?
4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 577.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 118693520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).