3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile

C18H20N8S — CID 146645760

IUPAC3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C4CN(CCC#N)CC43)nc3ccsc23)n[nH]1
InChIInChI=1S/C18H20N8S/c1-10-7-14(25-24-10)21-17-16-13(3-6-27-16)20-18(23-17)22-15-11-8-26(5-2-4-19)9-12(11)15/h3,6-7,11-12,15H,2,5,8-9H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyDBIWMNZJUDVSMD-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.72
Rot. Bonds6

About 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile

3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile (PubChem CID 146645760) has the molecular formula C18H20N8S and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
PubChem CID146645760
Molecular FormulaC18H20N8S
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC Name3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3C4CN(CCC#N)CC43)nc3ccsc23)n[nH]1
InChIInChI=1S/C18H20N8S/c1-10-7-14(25-24-10)21-17-16-13(3-6-27-16)20-18(23-17)22-15-11-8-26(5-2-4-19)9-12(11)15/h3,6-7,11-12,15H,2,5,8-9H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyDBIWMNZJUDVSMD-UHFFFAOYSA-N
XLogP2.72
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
The IUPAC name of 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile (CID 146645760) is 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile.
What is the SMILES notation for 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
The canonical SMILES for 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile is Cc1cc(Nc2nc(NC3C4CN(CCC#N)CC43)nc3ccsc23)n[nH]1.
What is the InChIKey of 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
The InChIKey is DBIWMNZJUDVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8S/c1-10-7-14(25-24-10)21-17-16-13(3-6-27-16)20-18(23-17)22-15-11-8-26(5-2-4-19)9-12(11)15/h3,6-7,11-12,15H,2,5,8-9H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile has a molecular weight of 380.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile is sourced from PubChem (CID 146645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).