1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C25H24N6OS — CID 123809120

IUPAC1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCc1noc(C)c1-c1csc2c(NCC(N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIInChI=1S/C25H24N6OS/c1-15-21(16(2)32-31-15)20-14-33-23-22(20)29-24(18-8-10-27-11-9-18)30-25(23)28-13-19(26)12-17-6-4-3-5-7-17/h3-11,14,19H,12-13,26H2,1-2H3,(H,28,29,30)
InChIKeyADOYHRKXSIAILM-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.01
Rot. Bonds7

About 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 123809120) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID123809120
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCc1noc(C)c1-c1csc2c(NCC(N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIInChI=1S/C25H24N6OS/c1-15-21(16(2)32-31-15)20-14-33-23-22(20)29-24(18-8-10-27-11-9-18)30-25(23)28-13-19(26)12-17-6-4-3-5-7-17/h3-11,14,19H,12-13,26H2,1-2H3,(H,28,29,30)
InChIKeyADOYHRKXSIAILM-UHFFFAOYSA-N
XLogP5.01
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-methylthiophen-3-yl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine
CID 24971426
3,5-Dimethyl-4-[(3-methyl-2-thienyl)-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011490
6-(3,5-dimethylisoxazol-4-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3234462
6-(3,5-dimethylisoxazol-4-yl)-N-((4-methylthiophen-2-yl)methyl)quinazolin-4-amine
CID 16759572
6-(3,5-dimethyl-4-isoxazolyl)-N-[(3-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 17757095
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522306
5-methyl-N-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)-1,2-oxazole-3-carboxamide
CID 44528594
5-methyl-3-phenyl-N-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)-1,2-oxazole-4-carboxamide
CID 44528630
5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95799418
5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 95799419
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 168276834
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70978295

Frequently Asked Questions

What is the IUPAC name of 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 123809120) is 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is Cc1noc(C)c1-c1csc2c(NCC(N)Cc3ccccc3)nc(-c3ccncc3)nc12.
What is the InChIKey of 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is ADOYHRKXSIAILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-15-21(16(2)32-31-15)20-14-33-23-22(20)29-24(18-8-10-27-11-9-18)30-25(23)28-13-19(26)12-17-6-4-3-5-7-17/h3-11,14,19H,12-13,26H2,1-2H3,(H,28,29,30).
What are the key properties of 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 456.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 123809120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).