N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

C23H22N4O3S2 — CID 2535642

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESc1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1
InChIInChI=1S/C23H22N4O3S2/c1-2-19(31-9-1)16-13-32-23-21(16)22(25-20(26-23)12-27-5-7-28-8-6-27)24-11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,25,26)
InChIKeyVYHPGJDPDZATLD-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.59
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 2535642) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID2535642
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESc1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1
InChIInChI=1S/C23H22N4O3S2/c1-2-19(31-9-1)16-13-32-23-21(16)22(25-20(26-23)12-27-5-7-28-8-6-27)24-11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,25,26)
InChIKeyVYHPGJDPDZATLD-UHFFFAOYSA-N
XLogP4.59
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 2535642) is N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VYHPGJDPDZATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-2-19(31-9-1)16-13-32-23-21(16)22(25-20(26-23)12-27-5-7-28-8-6-27)24-11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 466.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2535642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).