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

C22H25FN5OPS — CID 177381353

IUPAC4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cccc2c(-c3nc(NCC4(F)CCNCC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C22H25FN5OPS/c1-30(2,29)17-5-3-4-14-15(12-25-18(14)17)19-20-16(6-11-31-20)27-21(28-19)26-13-22(23)7-9-24-10-8-22/h3-6,11-12,24-25H,7-10,13H2,1-2H3,(H,26,27,28)
InChIKeyPSSXVHVJRWQMQR-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.59
Rot. Bonds5

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

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 177381353) has the molecular formula C22H25FN5OPS and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID177381353
Molecular FormulaC22H25FN5OPS
Molecular Weight457.52 g/mol
Exact Mass457.15
IUPAC Name4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCP(C)(=O)c1cccc2c(-c3nc(NCC4(F)CCNCC4)nc4ccsc34)c[nH]c12
InChIInChI=1S/C22H25FN5OPS/c1-30(2,29)17-5-3-4-14-15(12-25-18(14)17)19-20-16(6-11-31-20)27-21(28-19)26-13-22(23)7-9-24-10-8-22/h3-6,11-12,24-25H,7-10,13H2,1-2H3,(H,26,27,28)
InChIKeyPSSXVHVJRWQMQR-UHFFFAOYSA-N
XLogP4.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.59
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-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine (CID 177381353) is 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine is CP(C)(=O)c1cccc2c(-c3nc(NCC4(F)CCNCC4)nc4ccsc34)c[nH]c12.
What is the InChIKey of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is PSSXVHVJRWQMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN5OPS/c1-30(2,29)17-5-3-4-14-15(12-25-18(14)17)19-20-16(6-11-31-20)27-21(28-19)26-13-22(23)7-9-24-10-8-22/h3-6,11-12,24-25H,7-10,13H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine?
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 457.52 g/mol, XLogP of 4.59, 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-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 177381353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).