N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C23H28N4O3S — CID 133385595

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3cccc4c3OCCCO4)c2c1C
InChIInChI=1S/C23H28N4O3S/c1-15-16(2)31-23-20(15)22(25-19(26-23)14-27-7-11-28-12-8-27)24-13-17-5-3-6-18-21(17)30-10-4-9-29-18/h3,5-6H,4,7-14H2,1-2H3,(H,24,25,26)
InChIKeyWYXLGVJMFQEZBR-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.91
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133385595) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID133385595
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3cccc4c3OCCCO4)c2c1C
InChIInChI=1S/C23H28N4O3S/c1-15-16(2)31-23-20(15)22(25-19(26-23)14-27-7-11-28-12-8-27)24-13-17-5-3-6-18-21(17)30-10-4-9-29-18/h3,5-6H,4,7-14H2,1-2H3,(H,24,25,26)
InChIKeyWYXLGVJMFQEZBR-UHFFFAOYSA-N
XLogP3.91
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 133385595) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCOCC3)nc(NCc3cccc4c3OCCCO4)c2c1C.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WYXLGVJMFQEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-16(2)31-23-20(15)22(25-19(26-23)14-27-7-11-28-12-8-27)24-13-17-5-3-6-18-21(17)30-10-4-9-29-18/h3,5-6H,4,7-14H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 440.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133385595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).