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

C21H24N5OPS — CID 177381337

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C21H24N5OPS/c1-28(2,27)17-7-3-6-14-15(12-23-18(14)17)19-20-16(8-10-29-20)25-21(26-19)24-13-5-4-9-22-11-13/h3,6-8,10,12-13,22-23H,4-5,9,11H2,1-2H3,(H,24,25,26)/t13-/m0/s1
InChIKeyXAQRVVLOLCCQEB-ZDUSSCGKSA-N
MW425.50 g/mol
LogP4.25
Rot. Bonds4

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

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381337) has the molecular formula C21H24N5OPS and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381337
Molecular FormulaC21H24N5OPS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C21H24N5OPS/c1-28(2,27)17-7-3-6-14-15(12-23-18(14)17)19-20-16(8-10-29-20)25-21(26-19)24-13-5-4-9-22-11-13/h3,6-8,10,12-13,22-23H,4-5,9,11H2,1-2H3,(H,24,25,26)/t13-/m0/s1
InChIKeyXAQRVVLOLCCQEB-ZDUSSCGKSA-N
XLogP4.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.25
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-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine (CID 177381337) is 4-(7-dimethylphosphoryl-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-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is XAQRVVLOLCCQEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N5OPS/c1-28(2,27)17-7-3-6-14-15(12-23-18(14)17)19-20-16(8-10-29-20)25-21(26-19)24-13-5-4-9-22-11-13/h3,6-8,10,12-13,22-23H,4-5,9,11H2,1-2H3,(H,24,25,26)/t13-/m0/s1.
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 425.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).