2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine

C29H33N5OS — CID 16553174

IUPAC2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2csc3nc(CN4CCOCC4)nc(NCC(c4ccccc4)N4CCCC4)c23)cc1
InChIInChI=1S/C29H33N5OS/c1-3-9-22(10-4-1)24-21-36-29-27(24)28(31-26(32-29)20-33-15-17-35-18-16-33)30-19-25(34-13-7-8-14-34)23-11-5-2-6-12-23/h1-6,9-12,21,25H,7-8,13-20H2,(H,30,31,32)
InChIKeyQJYQPUYTYCKEBE-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.44
Rot. Bonds8

About 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine

2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 16553174) has the molecular formula C29H33N5OS and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID16553174
Molecular FormulaC29H33N5OS
Molecular Weight499.68 g/mol
Exact Mass499.24
IUPAC Name2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2csc3nc(CN4CCOCC4)nc(NCC(c4ccccc4)N4CCCC4)c23)cc1
InChIInChI=1S/C29H33N5OS/c1-3-9-22(10-4-1)24-21-36-29-27(24)28(31-26(32-29)20-33-15-17-35-18-16-33)30-19-25(34-13-7-8-14-34)23-11-5-2-6-12-23/h1-6,9-12,21,25H,7-8,13-20H2,(H,30,31,32)
InChIKeyQJYQPUYTYCKEBE-UHFFFAOYSA-N
XLogP5.44
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine (CID 16553174) is 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine is c1ccc(-c2csc3nc(CN4CCOCC4)nc(NCC(c4ccccc4)N4CCCC4)c23)cc1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QJYQPUYTYCKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OS/c1-3-9-22(10-4-1)24-21-36-29-27(24)28(31-26(32-29)20-33-15-17-35-18-16-33)30-19-25(34-13-7-8-14-34)23-11-5-2-6-12-23/h1-6,9-12,21,25H,7-8,13-20H2,(H,30,31,32).
What are the key properties of 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine?
2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 499.68 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 16553174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).