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-hydroxyethanone

C22H26F2N6O3 — CID 146219781

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-hydroxyethanone
SMILESCc1nc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)CO)C[C@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C22H26F2N6O3/c1-11(2)30-12(3)26-21-14(23)6-13(7-17(21)30)20-15(24)8-25-22(28-20)27-16-4-5-29(9-18(16)32)19(33)10-31/h6-8,11,16,18,31-32H,4-5,9-10H2,1-3H3,(H,25,27,28)/t16-,18-/m1/s1
InChIKeySROFUFWCKOGJNG-SJLPKXTDSA-N
MW460.49 g/mol
LogP2.03
Rot. Bonds5

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-hydroxyethanone

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-hydroxyethanone (PubChem CID 146219781) has the molecular formula C22H26F2N6O3 and a molecular weight of 460.49 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-hydroxyethanone.

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-hydroxyethanone
PubChem CID146219781
Molecular FormulaC22H26F2N6O3
Molecular Weight460.49 g/mol
Exact Mass460.20
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-hydroxyethanone
SMILESCc1nc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)CO)C[C@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C22H26F2N6O3/c1-11(2)30-12(3)26-21-14(23)6-13(7-17(21)30)20-15(24)8-25-22(28-20)27-16-4-5-29(9-18(16)32)19(33)10-31/h6-8,11,16,18,31-32H,4-5,9-10H2,1-3H3,(H,25,27,28)/t16-,18-/m1/s1
InChIKeySROFUFWCKOGJNG-SJLPKXTDSA-N
XLogP2.03
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-hydroxyethanone?
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-hydroxyethanone (CID 146219781) 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-hydroxyethanone.
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-hydroxyethanone?
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-hydroxyethanone is Cc1nc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)CO)C[C@H]4O)ncc3F)cc2n1C(C)C.
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-hydroxyethanone?
The InChIKey is SROFUFWCKOGJNG-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H26F2N6O3/c1-11(2)30-12(3)26-21-14(23)6-13(7-17(21)30)20-15(24)8-25-22(28-20)27-16-4-5-29(9-18(16)32)19(33)10-31/h6-8,11,16,18,31-32H,4-5,9-10H2,1-3H3,(H,25,27,28)/t16-,18-/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-hydroxyethanone?
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-hydroxyethanone has a molecular weight of 460.49 g/mol, XLogP of 2.03, 5 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-hydroxyethanone is sourced from PubChem (CID 146219781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).