5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile

C21H23N7OS — CID 66934265

IUPAC5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2nc(N3CCOCC3)c3sc(CN4CCNCC4)cc3n2)c1
InChIInChI=1S/C21H23N7OS/c22-11-15-9-16(13-24-12-15)20-25-18-10-17(14-27-3-1-23-2-4-27)30-19(18)21(26-20)28-5-7-29-8-6-28/h9-10,12-13,23H,1-8,14H2
InChIKeyPTDAGMVRTISBAZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP1.87
Rot. Bonds4

About 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile

5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile (PubChem CID 66934265) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile
PubChem CID66934265
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2nc(N3CCOCC3)c3sc(CN4CCNCC4)cc3n2)c1
InChIInChI=1S/C21H23N7OS/c22-11-15-9-16(13-24-12-15)20-25-18-10-17(14-27-3-1-23-2-4-27)30-19(18)21(26-20)28-5-7-29-8-6-28/h9-10,12-13,23H,1-8,14H2
InChIKeyPTDAGMVRTISBAZ-UHFFFAOYSA-N
XLogP1.87
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile (CID 66934265) is 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2nc(N3CCOCC3)c3sc(CN4CCNCC4)cc3n2)c1.
What is the InChIKey of 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile?
The InChIKey is PTDAGMVRTISBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c22-11-15-9-16(13-24-12-15)20-25-18-10-17(14-27-3-1-23-2-4-27)30-19(18)21(26-20)28-5-7-29-8-6-28/h9-10,12-13,23H,1-8,14H2.
What are the key properties of 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile?
5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66934265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).