(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C24H30ClFN6O5S — CID 175594451

IUPAC(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)n1c(COC2CCO2)nc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C24H30ClFN6O5S/c1-13(2)32-18-9-14(8-16(26)23(18)29-20(32)12-37-21-5-7-36-21)22-15(25)10-27-24(30-22)28-17-4-6-31(11-19(17)33)38(3,34)35/h8-10,13,17,19,21,33H,4-7,11-12H2,1-3H3,(H,27,28,30)/t17?,19-,21?/m1/s1
InChIKeyZRVOWSDYPROSSI-MOMVYJMYSA-N
MW569.06 g/mol
LogP2.94
Rot. Bonds8

About (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 175594451) has the molecular formula C24H30ClFN6O5S and a molecular weight of 569.06 g/mol. Its IUPAC name is (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID175594451
Molecular FormulaC24H30ClFN6O5S
Molecular Weight569.06 g/mol
Exact Mass568.17
IUPAC Name(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)n1c(COC2CCO2)nc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C24H30ClFN6O5S/c1-13(2)32-18-9-14(8-16(26)23(18)29-20(32)12-37-21-5-7-36-21)22-15(25)10-27-24(30-22)28-17-4-6-31(11-19(17)33)38(3,34)35/h8-10,13,17,19,21,33H,4-7,11-12H2,1-3H3,(H,27,28,30)/t17?,19-,21?/m1/s1
InChIKeyZRVOWSDYPROSSI-MOMVYJMYSA-N
XLogP2.94
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 175594451) is (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CC(C)n1c(COC2CCO2)nc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is ZRVOWSDYPROSSI-MOMVYJMYSA-N. The full InChI is InChI=1S/C24H30ClFN6O5S/c1-13(2)32-18-9-14(8-16(26)23(18)29-20(32)12-37-21-5-7-36-21)22-15(25)10-27-24(30-22)28-17-4-6-31(11-19(17)33)38(3,34)35/h8-10,13,17,19,21,33H,4-7,11-12H2,1-3H3,(H,27,28,30)/t17?,19-,21?/m1/s1.
What are the key properties of (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 569.06 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 175594451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).