3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol

C29H29N5O2S — CID 146197271

IUPAC3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(Oc3cccc(O)c3)ncc2n1
InChIInChI=1S/C29H29N5O2S/c1-18(26-12-13-27(37-26)23-11-6-5-8-20(23)17-34(3)4)31-29-24-15-28(30-16-25(24)32-19(2)33-29)36-22-10-7-9-21(35)14-22/h5-16,18,35H,17H2,1-4H3,(H,31,32,33)
InChIKeyIPNAFMLKKGVSFQ-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.79
Rot. Bonds8

About 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol

3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol (PubChem CID 146197271) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol.

Molecular Properties

Compound Name3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol
PubChem CID146197271
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(Oc3cccc(O)c3)ncc2n1
InChIInChI=1S/C29H29N5O2S/c1-18(26-12-13-27(37-26)23-11-6-5-8-20(23)17-34(3)4)31-29-24-15-28(30-16-25(24)32-19(2)33-29)36-22-10-7-9-21(35)14-22/h5-16,18,35H,17H2,1-4H3,(H,31,32,33)
InChIKeyIPNAFMLKKGVSFQ-UHFFFAOYSA-N
XLogP6.79
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol 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

6-[2-(dimethylamino)ethoxy]-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197294
4-[[2-Methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one
CID 146197389
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
CID 146197468
(2S)-1-N-[7-(2,6-dimethoxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596542
(2S)-1-N-[7-[2-methoxy-6-(2-methylpropoxy)phenyl]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596544
(2S)-1-N-[7-(2-methoxy-6-propan-2-yloxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 117672734
2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117084840
2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117085028
2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117087154
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine
CID 24855879
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine
CID 66731538
2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine
CID 66731539

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol?
The IUPAC name of 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol (CID 146197271) is 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol.
What is the SMILES notation for 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol?
The canonical SMILES for 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(Oc3cccc(O)c3)ncc2n1.
What is the InChIKey of 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol?
The InChIKey is IPNAFMLKKGVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-18(26-12-13-27(37-26)23-11-6-5-8-20(23)17-34(3)4)31-29-24-15-28(30-16-25(24)32-19(2)33-29)36-22-10-7-9-21(35)14-22/h5-16,18,35H,17H2,1-4H3,(H,31,32,33).
What are the key properties of 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol?
3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol has a molecular weight of 511.65 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol is sourced from PubChem (CID 146197271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).