1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C32H33FN6O6 — CID 139367228

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1nc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C32H33FN6O6/c1-42-28-26(44-16-2-13-39-14-17-43-18-15-39)19-25-27(38-28)29(35-20-34-25)45-24-9-7-23(8-10-24)37-31(41)32(11-12-32)30(40)36-22-5-3-21(33)4-6-22/h3-10,19-20H,2,11-18H2,1H3,(H,36,40)(H,37,41)
InChIKeyQTPVSVVFIRRETN-UHFFFAOYSA-N
MW616.65 g/mol
LogP4.42
Rot. Bonds12

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139367228) has the molecular formula C32H33FN6O6 and a molecular weight of 616.65 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID139367228
Molecular FormulaC32H33FN6O6
Molecular Weight616.65 g/mol
Exact Mass616.24
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1nc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C32H33FN6O6/c1-42-28-26(44-16-2-13-39-14-17-43-18-15-39)19-25-27(38-28)29(35-20-34-25)45-24-9-7-23(8-10-24)37-31(41)32(11-12-32)30(40)36-22-5-3-21(33)4-6-22/h3-10,19-20H,2,11-18H2,1H3,(H,36,40)(H,37,41)
InChIKeyQTPVSVVFIRRETN-UHFFFAOYSA-N
XLogP4.42
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139367228) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1nc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is QTPVSVVFIRRETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O6/c1-42-28-26(44-16-2-13-39-14-17-43-18-15-39)19-25-27(38-28)29(35-20-34-25)45-24-9-7-23(8-10-24)37-31(41)32(11-12-32)30(40)36-22-5-3-21(33)4-6-22/h3-10,19-20H,2,11-18H2,1H3,(H,36,40)(H,37,41).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 616.65 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139367228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).