4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine

C22H23F3N5OPS — CID 177381345

IUPAC4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cc(C(F)(F)F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C22H23F3N5OPS/c1-32(2,31)17-9-12(22(23,24)25)8-14-15(11-27-18(14)17)19-20-16(5-7-33-20)29-21(30-19)28-13-4-3-6-26-10-13/h5,7-9,11,13,26-27H,3-4,6,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1
InChIKeyRTWFGLIBDDCVHW-ZDUSSCGKSA-N
MW493.50 g/mol
LogP5.27
Rot. Bonds4

About 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine

4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381345) has the molecular formula C22H23F3N5OPS and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381345
Molecular FormulaC22H23F3N5OPS
Molecular Weight493.50 g/mol
Exact Mass493.13
IUPAC Name4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cc(C(F)(F)F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C22H23F3N5OPS/c1-32(2,31)17-9-12(22(23,24)25)8-14-15(11-27-18(14)17)19-20-16(5-7-33-20)29-21(30-19)28-13-4-3-6-26-10-13/h5,7-9,11,13,26-27H,3-4,6,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1
InChIKeyRTWFGLIBDDCVHW-ZDUSSCGKSA-N
XLogP5.27
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381345) is 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is CP(C)(=O)c1cc(C(F)(F)F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is RTWFGLIBDDCVHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N5OPS/c1-32(2,31)17-9-12(22(23,24)25)8-14-15(11-27-18(14)17)19-20-16(5-7-33-20)29-21(30-19)28-13-4-3-6-26-10-13/h5,7-9,11,13,26-27H,3-4,6,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1.
What are the key properties of 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 493.50 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).