(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol

C24H30ClFN6O3 — CID 171661474

IUPAC(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)n1c(N2CCCOCC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C24H30ClFN6O3/c1-14(2)32-19-11-15(10-17(26)22(19)30-24(32)31-5-3-7-34-9-6-31)21-16(25)12-27-23(29-21)28-18-4-8-35-13-20(18)33/h10-12,14,18,20,33H,3-9,13H2,1-2H3,(H,27,28,29)/t18-,20-/m1/s1
InChIKeyDDHYRCVLTLCXIH-UYAOXDASSA-N
MW504.99 g/mol
LogP3.66
Rot. Bonds5

About (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 171661474) has the molecular formula C24H30ClFN6O3 and a molecular weight of 504.99 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID171661474
Molecular FormulaC24H30ClFN6O3
Molecular Weight504.99 g/mol
Exact Mass504.21
IUPAC Name(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)n1c(N2CCCOCC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C24H30ClFN6O3/c1-14(2)32-19-11-15(10-17(26)22(19)30-24(32)31-5-3-7-34-9-6-31)21-16(25)12-27-23(29-21)28-18-4-8-35-13-20(18)33/h10-12,14,18,20,33H,3-9,13H2,1-2H3,(H,27,28,29)/t18-,20-/m1/s1
InChIKeyDDHYRCVLTLCXIH-UYAOXDASSA-N
XLogP3.66
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Related Compounds

(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile
CID 171660926
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-fluoro-2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132897
(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 168948300
(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
CID 176685716
1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
CID 146219870
(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
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
CID 175991384
(1S,2S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,4-dideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073077

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol (CID 171661474) is (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol is CC(C)n1c(N2CCCOCC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is DDHYRCVLTLCXIH-UYAOXDASSA-N. The full InChI is InChI=1S/C24H30ClFN6O3/c1-14(2)32-19-11-15(10-17(26)22(19)30-24(32)31-5-3-7-34-9-6-31)21-16(25)12-27-23(29-21)28-18-4-8-35-13-20(18)33/h10-12,14,18,20,33H,3-9,13H2,1-2H3,(H,27,28,29)/t18-,20-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 504.99 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 171661474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).