1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol

C29H35F2N7O — CID 146603878

IUPAC1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol
SMILESCCN1CCC(C(C)(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H35F2N7O/c1-6-37-11-9-20(10-12-37)29(5,39)21-7-8-25(32-15-21)35-28-33-16-23(31)26(36-28)19-13-22(30)27-24(14-19)38(17(2)3)18(4)34-27/h7-8,13-17,20,39H,6,9-12H2,1-5H3,(H,32,33,35,36)
InChIKeyNFJYSPCWGGYVHN-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.74
Rot. Bonds7

About 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol

1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol (PubChem CID 146603878) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol
PubChem CID146603878
Molecular FormulaC29H35F2N7O
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol
SMILESCCN1CCC(C(C)(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H35F2N7O/c1-6-37-11-9-20(10-12-37)29(5,39)21-7-8-25(32-15-21)35-28-33-16-23(31)26(36-28)19-13-22(30)27-24(14-19)38(17(2)3)18(4)34-27/h7-8,13-17,20,39H,6,9-12H2,1-5H3,(H,32,33,35,36)
InChIKeyNFJYSPCWGGYVHN-UHFFFAOYSA-N
XLogP5.74
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol (CID 146603878) is 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol is CCN1CCC(C(C)(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol?
The InChIKey is NFJYSPCWGGYVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-6-37-11-9-20(10-12-37)29(5,39)21-7-8-25(32-15-21)35-28-33-16-23(31)26(36-28)19-13-22(30)27-24(14-19)38(17(2)3)18(4)34-27/h7-8,13-17,20,39H,6,9-12H2,1-5H3,(H,32,33,35,36).
What are the key properties of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol?
1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol has a molecular weight of 535.64 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethanol is sourced from PubChem (CID 146603878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).