1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone

C23H29F2N7O2 — CID 146219847

IUPAC1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@@H](Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)[C@H](O)C1
InChIInChI=1S/C23H29F2N7O2/c1-12(2)32-13(3)28-22-15(24)7-14(8-18(22)32)21-16(25)9-27-23(30-21)29-17-5-6-31(11-19(17)33)20(34)10-26-4/h7-9,12,17,19,26,33H,5-6,10-11H2,1-4H3,(H,27,29,30)/t17-,19-/m1/s1
InChIKeyAVZIKDOLKKDYPG-IEBWSBKVSA-N
MW473.53 g/mol
LogP2.25
Rot. Bonds6

About 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone

1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 146219847) has the molecular formula C23H29F2N7O2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone
PubChem CID146219847
Molecular FormulaC23H29F2N7O2
Molecular Weight473.53 g/mol
Exact Mass473.24
IUPAC Name1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@@H](Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)[C@H](O)C1
InChIInChI=1S/C23H29F2N7O2/c1-12(2)32-13(3)28-22-15(24)7-14(8-18(22)32)21-16(25)9-27-23(30-21)29-17-5-6-31(11-19(17)33)20(34)10-26-4/h7-9,12,17,19,26,33H,5-6,10-11H2,1-4H3,(H,27,29,30)/t17-,19-/m1/s1
InChIKeyAVZIKDOLKKDYPG-IEBWSBKVSA-N
XLogP2.25
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone (CID 146219847) is 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CC[C@@H](Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is AVZIKDOLKKDYPG-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H29F2N7O2/c1-12(2)32-13(3)28-22-15(24)7-14(8-18(22)32)21-16(25)9-27-23(30-21)29-17-5-6-31(11-19(17)33)20(34)10-26-4/h7-9,12,17,19,26,33H,5-6,10-11H2,1-4H3,(H,27,29,30)/t17-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone?
1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 473.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 146219847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).