propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C33H47N5O5 — CID 90756307

About propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 90756307) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 90756307
• Molecular Formula: C33H47N5O5
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.36
• IUPAC Name: propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CCCC(=O)N(C(COC(C)(C)C)C(=O)OC(C)C)C1(N2Cc3cc(Oc4ccccc4)ncc3N=C2N)CCCCC1
• InChI: InChI=1S/C33H47N5O5/c1-7-14-29(39)38(27(22-41-32(4,5)6)30(40)42-23(2)3)33(17-12-9-13-18-33)37-21-24-19-28(35-20-26(24)36-31(37)34)43-25-15-10-8-11-16-25/h8,10-11,15-16,19-20,23,27H,7,9,12-14,17-18,21-22H2,1-6H3,(H2,34,36)
• InChIKey: WRVDIMUUJSDJST-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 119.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 90756307) is propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CCCC(=O)N(C(COC(C)(C)C)C(=O)OC(C)C)C1(N2Cc3cc(Oc4ccccc4)ncc3N=C2N)CCCCC1.

What is the InChIKey of propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is WRVDIMUUJSDJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O5/c1-7-14-29(39)38(27(22-41-32(4,5)6)30(40)42-23(2)3)33(17-12-9-13-18-33)37-21-24-19-28(35-20-26(24)36-31(37)34)43-25-15-10-8-11-16-25/h8,10-11,15-16,19-20,23,27H,7,9,12-14,17-18,21-22H2,1-6H3,(H2,34,36).

What are the key properties of propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 593.77 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[1-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)cyclohexyl]-butanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 90756307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).