(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid

C22H17ClFN3O2S — CID 155550418

IUPAC(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESCc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)C(=O)O)ncnc3s2)cc1Cl
InChIInChI=1S/C22H17ClFN3O2S/c1-12-5-6-14(9-17(12)23)19-10-16-20(25-11-26-21(16)30-19)27-18(22(28)29)8-13-3-2-4-15(24)7-13/h2-7,9-11,18H,8H2,1H3,(H,28,29)(H,25,26,27)/t18-/m1/s1
InChIKeyBWCDSPGXHVPTCU-GOSISDBHSA-N
MW441.92 g/mol
LogP5.57
Rot. Bonds6

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

(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 155550418) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID155550418
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESCc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)C(=O)O)ncnc3s2)cc1Cl
InChIInChI=1S/C22H17ClFN3O2S/c1-12-5-6-14(9-17(12)23)19-10-16-20(25-11-26-21(16)30-19)27-18(22(28)29)8-13-3-2-4-15(24)7-13/h2-7,9-11,18H,8H2,1H3,(H,28,29)(H,25,26,27)/t18-/m1/s1
InChIKeyBWCDSPGXHVPTCU-GOSISDBHSA-N
XLogP5.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid (CID 155550418) is (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid is Cc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)C(=O)O)ncnc3s2)cc1Cl.
What is the InChIKey of (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is BWCDSPGXHVPTCU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-12-5-6-14(9-17(12)23)19-10-16-20(25-11-26-21(16)30-19)27-18(22(28)29)8-13-3-2-4-15(24)7-13/h2-7,9-11,18H,8H2,1H3,(H,28,29)(H,25,26,27)/t18-/m1/s1.
What are the key properties of (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid?
(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 441.92 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 155550418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).