4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C25H35N5O — CID 123879081

IUPAC4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCC(C)Nc1ncc2c(C3=CC4NC5CCC345)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H35N5O/c1-3-4-5-15(2)27-24-26-13-18-19(20-12-22-25(20)11-10-21(25)28-22)14-30(23(18)29-24)16-6-8-17(31)9-7-16/h12-17,21-22,28,31H,3-11H2,1-2H3,(H,26,27,29)
InChIKeyQJUPQBVBYIDMFM-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.42
Rot. Bonds7

About 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 123879081) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID123879081
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCC(C)Nc1ncc2c(C3=CC4NC5CCC345)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H35N5O/c1-3-4-5-15(2)27-24-26-13-18-19(20-12-22-25(20)11-10-21(25)28-22)14-30(23(18)29-24)16-6-8-17(31)9-7-16/h12-17,21-22,28,31H,3-11H2,1-2H3,(H,26,27,29)
InChIKeyQJUPQBVBYIDMFM-UHFFFAOYSA-N
XLogP4.42
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
CID 144944011
4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443576
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146403019
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 146402965
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443531
4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 123301990
4-[5-bromo-2-[1-(difluoromethoxy)propan-2-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 137379954
tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
CID 166023798
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 146402890
4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446435
4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023856

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 123879081) is 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCC(C)Nc1ncc2c(C3=CC4NC5CCC345)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is QJUPQBVBYIDMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-3-4-5-15(2)27-24-26-13-18-19(20-12-22-25(20)11-10-21(25)28-22)14-30(23(18)29-24)16-6-8-17(31)9-7-16/h12-17,21-22,28,31H,3-11H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 421.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-azatricyclo[4.2.0.01,4]oct-2-en-2-yl)-2-(hexan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 123879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).