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

C21H20N3O3PS — CID 90185749

IUPAC[(1S)-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-/m0/s1
InChIKeyUYKRLVOVLULTHW-IBGZPJMESA-N
MW425.45 g/mol
LogP4.83
Rot. Bonds6

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

[(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid (PubChem CID 90185749) has the molecular formula C21H20N3O3PS and a molecular weight of 425.45 g/mol. Its IUPAC name is [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid
PubChem CID90185749
Molecular FormulaC21H20N3O3PS
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name[(1S)-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-/m0/s1
InChIKeyUYKRLVOVLULTHW-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The IUPAC name of [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid (CID 90185749) is [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [(1S)-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 [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The InChIKey is UYKRLVOVLULTHW-IBGZPJMESA-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-/m0/s1.
What are the key properties of [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
[(1S)-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 [(1S)-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 90185749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).