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

C21H24N5OPS — CID 177381352

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cccc2c(-c3nc(NCC4CCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C21H24N5OPS/c1-28(2,27)17-5-3-4-14-15(12-23-18(14)17)19-20-16(7-9-29-20)25-21(26-19)24-11-13-6-8-22-10-13/h3-5,7,9,12-13,22-23H,6,8,10-11H2,1-2H3,(H,24,25,26)
InChIKeyMEFDJWAWYLVECZ-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.11
Rot. Bonds5

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

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381352) 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-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381352
Molecular FormulaC21H24N5OPS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cccc2c(-c3nc(NCC4CCNC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C21H24N5OPS/c1-28(2,27)17-5-3-4-14-15(12-23-18(14)17)19-20-16(7-9-29-20)25-21(26-19)24-11-13-6-8-22-10-13/h3-5,7,9,12-13,22-23H,6,8,10-11H2,1-2H3,(H,24,25,26)
InChIKeyMEFDJWAWYLVECZ-UHFFFAOYSA-N
XLogP4.11
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.11
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-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine (CID 177381352) is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine is CP(C)(=O)c1cccc2c(-c3nc(NCC4CCNC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is MEFDJWAWYLVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N5OPS/c1-28(2,27)17-5-3-4-14-15(12-23-18(14)17)19-20-16(7-9-29-20)25-21(26-19)24-11-13-6-8-22-10-13/h3-5,7,9,12-13,22-23H,6,8,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 425.50 g/mol, XLogP of 4.11, 5 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-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).