N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C22H26N4O2S — CID 2099941

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCCC3)nc(Nc3ccc4c(c3)OCCO4)c2c1C
InChIInChI=1S/C22H26N4O2S/c1-14-15(2)29-22-20(14)21(24-19(25-22)13-26-8-4-3-5-9-26)23-16-6-7-17-18(12-16)28-11-10-27-17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,24,25)
InChIKeyNQAQMLZLENJKCH-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.81
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2099941) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2099941
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCCC3)nc(Nc3ccc4c(c3)OCCO4)c2c1C
InChIInChI=1S/C22H26N4O2S/c1-14-15(2)29-22-20(14)21(24-19(25-22)13-26-8-4-3-5-9-26)23-16-6-7-17-18(12-16)28-11-10-27-17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,24,25)
InChIKeyNQAQMLZLENJKCH-UHFFFAOYSA-N
XLogP4.81
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2099941) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCCCC3)nc(Nc3ccc4c(c3)OCCO4)c2c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NQAQMLZLENJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-15(2)29-22-20(14)21(24-19(25-22)13-26-8-4-3-5-9-26)23-16-6-7-17-18(12-16)28-11-10-27-17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 410.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2099941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).