4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine

C20H18N6OS — CID 164623410

IUPAC4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESc1cc(N2CCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1
InChIInChI=1S/C20H18N6OS/c1-2-11-26(10-1)17-7-9-21-20(25-17)24-14-3-5-15(6-4-14)27-18-16-8-12-28-19(16)23-13-22-18/h3-9,12-13H,1-2,10-11H2,(H,21,24,25)
InChIKeyCQHZZBIWBBZQLK-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.62
Rot. Bonds5

About 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine

4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (PubChem CID 164623410) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
PubChem CID164623410
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESc1cc(N2CCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1
InChIInChI=1S/C20H18N6OS/c1-2-11-26(10-1)17-7-9-21-20(25-17)24-14-3-5-15(6-4-14)27-18-16-8-12-28-19(16)23-13-22-18/h3-9,12-13H,1-2,10-11H2,(H,21,24,25)
InChIKeyCQHZZBIWBBZQLK-UHFFFAOYSA-N
XLogP4.62
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (CID 164623410) is 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is c1cc(N2CCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1.
What is the InChIKey of 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The InChIKey is CQHZZBIWBBZQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-2-11-26(10-1)17-7-9-21-20(25-17)24-14-3-5-15(6-4-14)27-18-16-8-12-28-19(16)23-13-22-18/h3-9,12-13H,1-2,10-11H2,(H,21,24,25).
What are the key properties of 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine has a molecular weight of 390.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).