2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol

C24H30ClFN4O3 — CID 171659659

IUPAC2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
SMILESCCC1(Oc2ncc(Cl)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n2)CCOCC1
InChIInChI=1S/C24H30ClFN4O3/c1-6-24(7-9-32-10-8-24)33-22-27-13-16(25)19(29-22)15-11-17(26)20-18(12-15)30(14(2)3)21(28-20)23(4,5)31/h11-14,31H,6-10H2,1-5H3
InChIKeyDIZURZJXBCAGPJ-UHFFFAOYSA-N
MW476.98 g/mol
LogP5.43
Rot. Bonds6

About 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol

2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol (PubChem CID 171659659) has the molecular formula C24H30ClFN4O3 and a molecular weight of 476.98 g/mol. Its IUPAC name is 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
PubChem CID171659659
Molecular FormulaC24H30ClFN4O3
Molecular Weight476.98 g/mol
Exact Mass476.20
IUPAC Name2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
SMILESCCC1(Oc2ncc(Cl)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n2)CCOCC1
InChIInChI=1S/C24H30ClFN4O3/c1-6-24(7-9-32-10-8-24)33-22-27-13-16(25)19(29-22)15-11-17(26)20-18(12-15)30(14(2)3)21(28-20)23(4,5)31/h11-14,31H,6-10H2,1-5H3
InChIKeyDIZURZJXBCAGPJ-UHFFFAOYSA-N
XLogP5.43
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
CID 171659810
4-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxan-4-ol
CID 171660151
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol
CID 171661054
(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073143
(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,4S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,7,7-trideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073232
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile
CID 171659569
(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
5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 171661439
1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one
CID 177342494
(1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol
CID 171660798
2-[6-[5-chloro-2-[[(7R)-4-methylsulfonyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
CID 171660604

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol (CID 171659659) is 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol is CCC1(Oc2ncc(Cl)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n2)CCOCC1.
What is the InChIKey of 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol?
The InChIKey is DIZURZJXBCAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O3/c1-6-24(7-9-32-10-8-24)33-22-27-13-16(25)19(29-22)15-11-17(26)20-18(12-15)30(14(2)3)21(28-20)23(4,5)31/h11-14,31H,6-10H2,1-5H3.
What are the key properties of 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol?
2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol has a molecular weight of 476.98 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-chloro-2-(4-ethyloxan-4-yl)oxypyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 171659659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).