5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C24H32ClN5O3 — CID 135386897

IUPAC5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)O1
InChIInChI=1S/C24H32ClN5O3/c1-15-13-29(14-16(2)33-15)22-11-19(18(25)12-26-22)27-17-6-7-20-21(10-17)30(23(31)28(20)5)9-8-24(3,4)32/h6-7,10-12,15-16,32H,8-9,13-14H2,1-5H3,(H,26,27)/t15-,16+
InChIKeyXMIPYHHPZVYQAD-IYBDPMFKSA-N
MW474.01 g/mol
LogP3.91
Rot. Bonds6

About 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386897) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386897
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)O1
InChIInChI=1S/C24H32ClN5O3/c1-15-13-29(14-16(2)33-15)22-11-19(18(25)12-26-22)27-17-6-7-20-21(10-17)30(23(31)28(20)5)9-8-24(3,4)32/h6-7,10-12,15-16,32H,8-9,13-14H2,1-5H3,(H,26,27)/t15-,16+
InChIKeyXMIPYHHPZVYQAD-IYBDPMFKSA-N
XLogP3.91
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386897) is 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is C[C@@H]1CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)O1.
What is the InChIKey of 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is XMIPYHHPZVYQAD-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-15-13-29(14-16(2)33-15)22-11-19(18(25)12-26-22)27-17-6-7-20-21(10-17)30(23(31)28(20)5)9-8-24(3,4)32/h6-7,10-12,15-16,32H,8-9,13-14H2,1-5H3,(H,26,27)/t15-,16+.
What are the key properties of 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 474.01 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).