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

C20H22N4O2S — CID 17497375

IUPACN-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCC3)nc(Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C20H22N4O2S/c1-12-13(2)27-20-18(12)19(22-17(23-20)10-24-7-3-4-8-24)21-14-5-6-15-16(9-14)26-11-25-15/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,21,22,23)
InChIKeyXUBQTOAJVMFNKA-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.38
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 17497375) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID17497375
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCC3)nc(Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C20H22N4O2S/c1-12-13(2)27-20-18(12)19(22-17(23-20)10-24-7-3-4-8-24)21-14-5-6-15-16(9-14)26-11-25-15/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,21,22,23)
InChIKeyXUBQTOAJVMFNKA-UHFFFAOYSA-N
XLogP4.38
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965456
5,6-dimethyl-N-(4-methylphenyl)-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9103933
1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one
CID 133325045
2-[4-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol
CID 133272554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2620669
N-[4-[2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]acetamide
CID 133288002
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133271867
1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 133353191
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
4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
CID 133349348
N'-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 18075011
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-N-[2-(triazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 133449330

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 17497375) is N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCCC3)nc(Nc3ccc4c(c3)OCO4)c2c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XUBQTOAJVMFNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-13(2)27-20-18(12)19(22-17(23-20)10-24-7-3-4-8-24)21-14-5-6-15-16(9-14)26-11-25-15/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 382.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 17497375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).