[[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

C14H15N3O7P2S — CID 72712587

IUPAC[[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIInChI=1S/C14H15N3O7P2S/c1-24-9-4-2-8(3-5-9)11-6-10-12(15-7-16-13(10)27-11)17-14(25(18,19)20)26(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyVVARWOQWESGDHU-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.42
Rot. Bonds6

About [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

[[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 72712587) has the molecular formula C14H15N3O7P2S and a molecular weight of 431.30 g/mol. Its IUPAC name is [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID72712587
Molecular FormulaC14H15N3O7P2S
Molecular Weight431.30 g/mol
Exact Mass431.01
IUPAC Name[[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIInChI=1S/C14H15N3O7P2S/c1-24-9-4-2-8(3-5-9)11-6-10-12(15-7-16-13(10)27-11)17-14(25(18,19)20)26(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyVVARWOQWESGDHU-UHFFFAOYSA-N
XLogP2.42
TPSA162.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 708734
(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
2-[[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 1946404
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
N-[(2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2443590
N-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 16370450
4-(4-Methylphenoxy)thieno[2,3-d]pyrimidine
CID 710977
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408

Frequently Asked Questions

What is the IUPAC name of [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (CID 72712587) is [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is COc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1.
What is the InChIKey of [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is VVARWOQWESGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O7P2S/c1-24-9-4-2-8(3-5-9)11-6-10-12(15-7-16-13(10)27-11)17-14(25(18,19)20)26(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
[[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 431.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[6-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 72712587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).