2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol

C26H26N4OS — CID 146240327

IUPAC2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol
SMILESCc1sc2c(NCCCc3ccccc3)nc(-c3ccncc3)nc2c1C#CC(C)(C)O
InChIInChI=1S/C26H26N4OS/c1-18-21(11-14-26(2,3)31)22-23(32-18)25(28-15-7-10-19-8-5-4-6-9-19)30-24(29-22)20-12-16-27-17-13-20/h4-6,8-9,12-13,16-17,31H,7,10,15H2,1-3H3,(H,28,29,30)
InChIKeyGABSBQMLXUAFJT-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.23
Rot. Bonds6

About 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol

2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol (PubChem CID 146240327) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol
PubChem CID146240327
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol
SMILESCc1sc2c(NCCCc3ccccc3)nc(-c3ccncc3)nc2c1C#CC(C)(C)O
InChIInChI=1S/C26H26N4OS/c1-18-21(11-14-26(2,3)31)22-23(32-18)25(28-15-7-10-19-8-5-4-6-9-19)30-24(29-22)20-12-16-27-17-13-20/h4-6,8-9,12-13,16-17,31H,7,10,15H2,1-3H3,(H,28,29,30)
InChIKeyGABSBQMLXUAFJT-UHFFFAOYSA-N
XLogP5.23
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(4-phenylbutyl)-2-pyridin-4-ylquinazolin-4-amine
CID 142682219
6-methyl-N-(2-phenylethyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460517
1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123805448
7-bromo-N-butyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-amine
CID 147242835
4-[2-(3-fluoro-4-pyridinyl)-4-(3-phenylpropylamino)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol
CID 146240466
1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol
CID 137426052
1-N-[7-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123835237
4-chloro-6-ethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine;6-ethyl-N-(2-phenylethyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 87896161
6-methyl-N-(3-phenylpropyl)-2-pyrimidin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 166119848
3-bromo-4-methyl-N-(3-phenylpropyl)pyridin-2-amine
CID 106875522
5-(3-methylphenyl)-N-(3-phenylpropyl)-4-pyridin-4-ylpyrimidin-2-amine
CID 70022479
ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine
CID 145022272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol (CID 146240327) is 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol is Cc1sc2c(NCCCc3ccccc3)nc(-c3ccncc3)nc2c1C#CC(C)(C)O.
What is the InChIKey of 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol?
The InChIKey is GABSBQMLXUAFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-21(11-14-26(2,3)31)22-23(32-18)25(28-15-7-10-19-8-5-4-6-9-19)30-24(29-22)20-12-16-27-17-13-20/h4-6,8-9,12-13,16-17,31H,7,10,15H2,1-3H3,(H,28,29,30).
What are the key properties of 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol?
2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol has a molecular weight of 442.59 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-methyl-4-(3-phenylpropylamino)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol is sourced from PubChem (CID 146240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).