4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine

C22H26N5OPS — CID 177381354

IUPAC4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCP(C)(=O)c1cccc2c(-c3nc(NC4CCC(N)CC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C22H26N5OPS/c1-29(2,28)18-5-3-4-15-16(12-24-19(15)18)20-21-17(10-11-30-21)26-22(27-20)25-14-8-6-13(23)7-9-14/h3-5,10-14,24H,6-9,23H2,1-2H3,(H,25,26,27)
InChIKeyBUYAXUCATQBEKE-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.77
Rot. Bonds4

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

4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 177381354) has the molecular formula C22H26N5OPS and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID177381354
Molecular FormulaC22H26N5OPS
Molecular Weight439.53 g/mol
Exact Mass439.16
IUPAC Name4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCP(C)(=O)c1cccc2c(-c3nc(NC4CCC(N)CC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C22H26N5OPS/c1-29(2,28)18-5-3-4-15-16(12-24-19(15)18)20-21-17(10-11-30-21)26-22(27-20)25-14-8-6-13(23)7-9-14/h3-5,10-14,24H,6-9,23H2,1-2H3,(H,25,26,27)
InChIKeyBUYAXUCATQBEKE-UHFFFAOYSA-N
XLogP4.77
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.77
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-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 177381354) is 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine is CP(C)(=O)c1cccc2c(-c3nc(NC4CCC(N)CC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is BUYAXUCATQBEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5OPS/c1-29(2,28)18-5-3-4-15-16(12-24-19(15)18)20-21-17(10-11-30-21)26-22(27-20)25-14-8-6-13(23)7-9-14/h3-5,10-14,24H,6-9,23H2,1-2H3,(H,25,26,27).
What are the key properties of 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 439.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 177381354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).