2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C27H27N5O2S — CID 155565789

IUPAC2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCc1cccs1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C27H27N5O2S/c33-27(28-13-11-24-10-5-15-35-24)32-14-12-25-21(19-32)18-30-26(31-25)29-17-20-6-4-9-23(16-20)34-22-7-2-1-3-8-22/h1-10,15-16,18H,11-14,17,19H2,(H,28,33)(H,29,30,31)
InChIKeyBCKINNGTDKXFLW-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.25
Rot. Bonds8

About 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 155565789) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID155565789
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(NCCc1cccs1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C27H27N5O2S/c33-27(28-13-11-24-10-5-15-35-24)32-14-12-25-21(19-32)18-30-26(31-25)29-17-20-6-4-9-23(16-20)34-22-7-2-1-3-8-22/h1-10,15-16,18H,11-14,17,19H2,(H,28,33)(H,29,30,31)
InChIKeyBCKINNGTDKXFLW-UHFFFAOYSA-N
XLogP5.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 155565789) is 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(NCCc1cccs1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1.
What is the InChIKey of 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is BCKINNGTDKXFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c33-27(28-13-11-24-10-5-15-35-24)32-14-12-25-21(19-32)18-30-26(31-25)29-17-20-6-4-9-23(16-20)34-22-7-2-1-3-8-22/h1-10,15-16,18H,11-14,17,19H2,(H,28,33)(H,29,30,31).
What are the key properties of 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenoxyphenyl)methylamino]-N-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155565789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).