methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate

C28H25N5O4 — CID 44585537

IUPACmethyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate
SMILESCOC(=O)CNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIInChI=1S/C28H25N5O4/c1-35-27(34)16-29-14-22-11-12-26(37-22)24-13-23-25(15-30-24)31-18-32-28(23)33-20-7-9-21(10-8-20)36-17-19-5-3-2-4-6-19/h2-13,15,18,29H,14,16-17H2,1H3,(H,31,32,33)
InChIKeyXUHKLLVTRWGKQX-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.87
Rot. Bonds10

About methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate

methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate (PubChem CID 44585537) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate
PubChem CID44585537
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Namemethyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate
SMILESCOC(=O)CNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIInChI=1S/C28H25N5O4/c1-35-27(34)16-29-14-22-11-12-26(37-22)24-13-23-25(15-30-24)31-18-32-28(23)33-20-7-9-21(10-8-20)36-17-19-5-3-2-4-6-19/h2-13,15,18,29H,14,16-17H2,1H3,(H,31,32,33)
InChIKeyXUHKLLVTRWGKQX-UHFFFAOYSA-N
XLogP4.87
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

Las-38096
CID 11716665
Roscovitine derivative 1
CID 73353575
6-Benzofuran-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10471957
Pyrimidine-4-carboxamide, 91
CID 44520971
Pyrimidine-4-carboxamide, 93
CID 44520972
Pyrimidine-4-carboxamide, 92
CID 44520973
Pyrimidine-4-carboxamide, 94
CID 44520974
(4-Benzyloxy-phenyl)-(6-furan-2-yl-quinazolin-4-yl)-amine
CID 22609796
[4-[[4-[4-(1-Benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 122184994
4-(1-Benzofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-(1-methylpyrrol-2-yl)pyrimidine
CID 10833166
4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 940433
N~2~-(4-ethoxyphenyl)-N~4~-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 1394169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate?
The IUPAC name of methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate (CID 44585537) is methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate?
The canonical SMILES for methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate is COC(=O)CNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1.
What is the InChIKey of methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate?
The InChIKey is XUHKLLVTRWGKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-35-27(34)16-29-14-22-11-12-26(37-22)24-13-23-25(15-30-24)31-18-32-28(23)33-20-7-9-21(10-8-20)36-17-19-5-3-2-4-6-19/h2-13,15,18,29H,14,16-17H2,1H3,(H,31,32,33).
What are the key properties of methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate?
methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate has a molecular weight of 495.54 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetate is sourced from PubChem (CID 44585537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).