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

C21H23FN5OPS — CID 177381347

IUPAC4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1ccc(F)c2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C21H23FN5OPS/c1-29(2,28)16-6-5-14(22)17-13(11-24-19(16)17)18-20-15(7-9-30-20)26-21(27-18)25-12-4-3-8-23-10-12/h5-7,9,11-12,23-24H,3-4,8,10H2,1-2H3,(H,25,26,27)/t12-/m0/s1
InChIKeyKOBLEPSVVLTMLE-LBPRGKRZSA-N
MW443.49 g/mol
LogP4.39
Rot. Bonds4

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

4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381347) has the molecular formula C21H23FN5OPS and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381347
Molecular FormulaC21H23FN5OPS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1ccc(F)c2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C21H23FN5OPS/c1-29(2,28)16-6-5-14(22)17-13(11-24-19(16)17)18-20-15(7-9-30-20)26-21(27-18)25-12-4-3-8-23-10-12/h5-7,9,11-12,23-24H,3-4,8,10H2,1-2H3,(H,25,26,27)/t12-/m0/s1
InChIKeyKOBLEPSVVLTMLE-LBPRGKRZSA-N
XLogP4.39
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.39
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-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381347) is 4-(7-dimethylphosphoryl-4-fluoro-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-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is CP(C)(=O)c1ccc(F)c2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is KOBLEPSVVLTMLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23FN5OPS/c1-29(2,28)16-6-5-14(22)17-13(11-24-19(16)17)18-20-15(7-9-30-20)26-21(27-18)25-12-4-3-8-23-10-12/h5-7,9,11-12,23-24H,3-4,8,10H2,1-2H3,(H,25,26,27)/t12-/m0/s1.
What are the key properties of 4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 443.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).