methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate

C26H31N5O4 — CID 137420168

IUPACmethyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc3c(OC4CCNCC4)ncc(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C26H31N5O4/c1-34-25(33)17-2-6-18(7-3-17)30-26-29-15-22-23(31-26)21(16-4-8-19(32)9-5-16)14-28-24(22)35-20-10-12-27-13-11-20/h2-3,6-7,14-16,19-20,27,32H,4-5,8-13H2,1H3,(H,29,30,31)
InChIKeyOJCFVGKQPVNICO-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.70
Rot. Bonds6

About methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate

methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 137420168) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate
PubChem CID137420168
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Namemethyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc3c(OC4CCNCC4)ncc(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C26H31N5O4/c1-34-25(33)17-2-6-18(7-3-17)30-26-29-15-22-23(31-26)21(16-4-8-19(32)9-5-16)14-28-24(22)35-20-10-12-27-13-11-20/h2-3,6-7,14-16,19-20,27,32H,4-5,8-13H2,1H3,(H,29,30,31)
InChIKeyOJCFVGKQPVNICO-UHFFFAOYSA-N
XLogP3.70
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate (CID 137420168) is methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc3c(OC4CCNCC4)ncc(C4CCC(O)CC4)c3n2)cc1.
What is the InChIKey of methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is OJCFVGKQPVNICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-34-25(33)17-2-6-18(7-3-17)30-26-29-15-22-23(31-26)21(16-4-8-19(32)9-5-16)14-28-24(22)35-20-10-12-27-13-11-20/h2-3,6-7,14-16,19-20,27,32H,4-5,8-13H2,1H3,(H,29,30,31).
What are the key properties of methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 477.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 137420168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).