4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C24H28N6O4 — CID 142498308

IUPAC4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCOc1cc(-n2cnc(Nc3ncc4ccn(C5CCC(O)CC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C24H28N6O4/c1-32-19-10-17(11-20(33-2)22(19)34-3)29-13-21(26-14-29)27-24-25-12-15-8-9-30(23(15)28-24)16-4-6-18(31)7-5-16/h8-14,16,18,31H,4-7H2,1-3H3,(H,25,27,28)
InChIKeyCGJSQXZIYMCKSA-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.86
Rot. Bonds7

About 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 142498308) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID142498308
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCOc1cc(-n2cnc(Nc3ncc4ccn(C5CCC(O)CC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C24H28N6O4/c1-32-19-10-17(11-20(33-2)22(19)34-3)29-13-21(26-14-29)27-24-25-12-15-8-9-30(23(15)28-24)16-4-6-18(31)7-5-16/h8-14,16,18,31H,4-7H2,1-3H3,(H,25,27,28)
InChIKeyCGJSQXZIYMCKSA-UHFFFAOYSA-N
XLogP3.86
TPSA108.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 142498308) is 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is COc1cc(-n2cnc(Nc3ncc4ccn(C5CCC(O)CC5)c4n3)c2)cc(OC)c1OC.
What is the InChIKey of 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is CGJSQXZIYMCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-32-19-10-17(11-20(33-2)22(19)34-3)29-13-21(26-14-29)27-24-25-12-15-8-9-30(23(15)28-24)16-4-6-18(31)7-5-16/h8-14,16,18,31H,4-7H2,1-3H3,(H,25,27,28).
What are the key properties of 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 464.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 142498308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).