[(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid

C21H20N3O3PS — CID 90185767

IUPAC[(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid
SMILESCc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIInChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
InChIKeyUYKRLVOVLULTHW-LJQANCHMSA-N
MW425.45 g/mol
LogP4.83
Rot. Bonds6

About [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid

[(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid (PubChem CID 90185767) has the molecular formula C21H20N3O3PS and a molecular weight of 425.45 g/mol. Its IUPAC name is [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid
PubChem CID90185767
Molecular FormulaC21H20N3O3PS
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name[(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid
SMILESCc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIInChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1
InChIKeyUYKRLVOVLULTHW-LJQANCHMSA-N
XLogP4.83
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
hGGPPS-IN-1
CID 71583205
({[6-(4-Methylphenyl)thieno[2,3-D]pyrimidin-4-Yl]amino}methanediyl)bis(Phosphonic Acid)
CID 71583208
({[6-(4-Cyclopropylphenyl)thieno[2,3-D]pyrimidin-4-Yl]amino}methanediyl)bis(Phosphonic Acid)
CID 72376503
[[[6-[4-(2,2-Difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CID 72712789
[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
CID 90185749
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
N-benzylthieno[2,3-d]pyrimidin-4-amine
CID 2139597
5-methyl-N-[(1S)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 10923591
[(1r)-1-{[6-(3-Chloro-4-Methylphenyl)thieno[2,3-D]pyrimidin-4-Yl]amino}-2-(3-Fluorophenyl)ethyl]phosphonic Acid
CID 124220687
({[6-(4-Methylphenyl)thieno[2,3-D]pyrimidin-4-Yl]amino}methyl)phosphonic Acid
CID 74766013
[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
CID 90185765

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid (CID 90185767) is [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid is Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1.
What is the InChIKey of [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The InChIKey is UYKRLVOVLULTHW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1.
What are the key properties of [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
[(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid has a molecular weight of 425.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 90185767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).