[(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone

C23H26ClFN6O3 — CID 146219783

IUPAC[(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone
SMILESCC(C)n1cnc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)C5COC5)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C23H26ClFN6O3/c1-12(2)31-11-27-21-16(25)5-13(6-18(21)31)20-15(24)7-26-23(29-20)28-17-3-4-30(8-19(17)32)22(33)14-9-34-10-14/h5-7,11-12,14,17,19,32H,3-4,8-10H2,1-2H3,(H,26,28,29)/t17-,19-/m1/s1
InChIKeyJFBGPNNZAPXVQS-IEBWSBKVSA-N
MW488.95 g/mol
LogP2.89
Rot. Bonds5

About [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone

[(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 146219783) has the molecular formula C23H26ClFN6O3 and a molecular weight of 488.95 g/mol. Its IUPAC name is [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone
PubChem CID146219783
Molecular FormulaC23H26ClFN6O3
Molecular Weight488.95 g/mol
Exact Mass488.17
IUPAC Name[(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone
SMILESCC(C)n1cnc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)C5COC5)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C23H26ClFN6O3/c1-12(2)31-11-27-21-16(25)5-13(6-18(21)31)20-15(24)7-26-23(29-20)28-17-3-4-30(8-19(17)32)22(33)14-9-34-10-14/h5-7,11-12,14,17,19,32H,3-4,8-10H2,1-2H3,(H,26,28,29)/t17-,19-/m1/s1
InChIKeyJFBGPNNZAPXVQS-IEBWSBKVSA-N
XLogP2.89
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone (CID 146219783) is [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone is CC(C)n1cnc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)C5COC5)C[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is JFBGPNNZAPXVQS-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H26ClFN6O3/c1-12(2)31-11-27-21-16(25)5-13(6-18(21)31)20-15(24)7-26-23(29-20)28-17-3-4-30(8-19(17)32)22(33)14-9-34-10-14/h5-7,11-12,14,17,19,32H,3-4,8-10H2,1-2H3,(H,26,28,29)/t17-,19-/m1/s1.
What are the key properties of [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone?
[(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 488.95 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[5-chloro-4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 146219783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).