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

C23H28N5OPS — CID 177381341

IUPAC4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCCP(=O)(CC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C23H28N5OPS/c1-3-30(29,4-2)19-9-5-8-16-17(14-25-20(16)19)21-22-18(10-12-31-22)27-23(28-21)26-15-7-6-11-24-13-15/h5,8-10,12,14-15,24-25H,3-4,6-7,11,13H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyOIXCMADAZITJOX-HNNXBMFYSA-N
MW453.55 g/mol
LogP5.03
Rot. Bonds6

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

4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381341) has the molecular formula C23H28N5OPS and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381341
Molecular FormulaC23H28N5OPS
Molecular Weight453.55 g/mol
Exact Mass453.18
IUPAC Name4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCCP(=O)(CC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C23H28N5OPS/c1-3-30(29,4-2)19-9-5-8-16-17(14-25-20(16)19)21-22-18(10-12-31-22)27-23(28-21)26-15-7-6-11-24-13-15/h5,8-10,12,14-15,24-25H,3-4,6-7,11,13H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyOIXCMADAZITJOX-HNNXBMFYSA-N
XLogP5.03
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.03
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-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381341) is 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is CCP(=O)(CC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is OIXCMADAZITJOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N5OPS/c1-3-30(29,4-2)19-9-5-8-16-17(14-25-20(16)19)21-22-18(10-12-31-22)27-23(28-21)26-15-7-6-11-24-13-15/h5,8-10,12,14-15,24-25H,3-4,6-7,11,13H2,1-2H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 453.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).