3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile

C15H19N7S — CID 126840349

IUPAC3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1nc2c(N(C)CC(C)C#N)ncnc2s1
InChIInChI=1S/C15H19N7S/c1-10(5-16)7-21(3)13-12-14(19-9-18-13)23-15(20-12)22(4)8-11(2)6-17/h9-11H,7-8H2,1-4H3
InChIKeyOMSQJGPWZPKCKI-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.28
Rot. Bonds6

About 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile

3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 126840349) has the molecular formula C15H19N7S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile
PubChem CID126840349
Molecular FormulaC15H19N7S
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1nc2c(N(C)CC(C)C#N)ncnc2s1
InChIInChI=1S/C15H19N7S/c1-10(5-16)7-21(3)13-12-14(19-9-18-13)23-15(20-12)22(4)8-11(2)6-17/h9-11H,7-8H2,1-4H3
InChIKeyOMSQJGPWZPKCKI-UHFFFAOYSA-N
XLogP2.28
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile (CID 126840349) is 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1nc2c(N(C)CC(C)C#N)ncnc2s1.
What is the InChIKey of 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is OMSQJGPWZPKCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7S/c1-10(5-16)7-21(3)13-12-14(19-9-18-13)23-15(20-12)22(4)8-11(2)6-17/h9-11H,7-8H2,1-4H3.
What are the key properties of 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile?
3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 329.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-cyanopropyl(methyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 126840349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).