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

C21H19ClN3O3PS — CID 90185765

IUPAC[(1R)-1-[[6-(3-chloro-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)cc1Cl
InChIInChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
InChIKeyFHHLLOYGUMAOOP-LJQANCHMSA-N
MW459.90 g/mol
LogP5.48
Rot. Bonds6

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

[(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid (PubChem CID 90185765) has the molecular formula C21H19ClN3O3PS and a molecular weight of 459.90 g/mol. Its IUPAC name is [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid
PubChem CID90185765
Molecular FormulaC21H19ClN3O3PS
Molecular Weight459.90 g/mol
Exact Mass459.06
IUPAC Name[(1R)-1-[[6-(3-chloro-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)cc1Cl
InChIInChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
InChIKeyFHHLLOYGUMAOOP-LJQANCHMSA-N
XLogP5.48
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 55.48
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 [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid (CID 90185765) is [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[6-(3-chloro-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)cc1Cl.
What is the InChIKey of [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
The InChIKey is FHHLLOYGUMAOOP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1.
What are the key properties of [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid?
[(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid has a molecular weight of 459.90 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 90185765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).