2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile

C16H19N7S — CID 176723480

IUPAC2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3C4CC3CN(CC#N)C4)n2)sn1
InChIInChI=1S/C16H19N7S/c1-10-7-18-16(19-14-5-11(2)21-24-14)20-15(10)23-12-6-13(23)9-22(8-12)4-3-17/h5,7,12-13H,4,6,8-9H2,1-2H3,(H,18,19,20)
InChIKeyPVGXJVWCZCLIDR-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.08
Rot. Bonds4

About 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile

2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile (PubChem CID 176723480) has the molecular formula C16H19N7S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile
PubChem CID176723480
Molecular FormulaC16H19N7S
Molecular Weight341.44 g/mol
Exact Mass341.14
IUPAC Name2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3C4CC3CN(CC#N)C4)n2)sn1
InChIInChI=1S/C16H19N7S/c1-10-7-18-16(19-14-5-11(2)21-24-14)20-15(10)23-12-6-13(23)9-22(8-12)4-3-17/h5,7,12-13H,4,6,8-9H2,1-2H3,(H,18,19,20)
InChIKeyPVGXJVWCZCLIDR-UHFFFAOYSA-N
XLogP2.08
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664475
2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723516
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723704
2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723872
2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 175664506
N-[4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-5-methylpyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
CID 176723831
2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 166462633
2-[1-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile
CID 175664489
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 144808737
4-amino-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide;pyrrolidine
CID 144808747
8-[5-methyl-2-(propylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80846542

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile?
The IUPAC name of 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile (CID 176723480) is 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile?
The canonical SMILES for 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3C4CC3CN(CC#N)C4)n2)sn1.
What is the InChIKey of 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile?
The InChIKey is PVGXJVWCZCLIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S/c1-10-7-18-16(19-14-5-11(2)21-24-14)20-15(10)23-12-6-13(23)9-22(8-12)4-3-17/h5,7,12-13H,4,6,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile?
2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetonitrile is sourced from PubChem (CID 176723480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).