3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile

C19H25N9S — CID 146644889

IUPAC3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC(C)N(CCC#N)C(C)C3)nc3scnc23)n[nH]1
InChIInChI=1S/C19H25N9S/c1-11-7-15(27-26-11)23-17-16-18(29-10-21-16)25-19(24-17)22-14-8-12(2)28(6-4-5-20)13(3)9-14/h7,10,12-14H,4,6,8-9H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyKMHKJMWEXNLCPZ-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.43
Rot. Bonds6

About 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile

3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 146644889) has the molecular formula C19H25N9S and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID146644889
Molecular FormulaC19H25N9S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC Name3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC(C)N(CCC#N)C(C)C3)nc3scnc23)n[nH]1
InChIInChI=1S/C19H25N9S/c1-11-7-15(27-26-11)23-17-16-18(29-10-21-16)25-19(24-17)22-14-8-12(2)28(6-4-5-20)13(3)9-14/h7,10,12-14H,4,6,8-9H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyKMHKJMWEXNLCPZ-UHFFFAOYSA-N
XLogP3.43
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile with MolForge

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Related Compounds

3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645971
3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645747
3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646011
3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
CID 146644773
3-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644875
3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
CID 166773948
2-[[(1S,5R)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 146646015
3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646911
3-[(1S,5R)-3-[[4-hydrazinyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773713
3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773924
3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 167341948
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646458

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile (CID 146644889) is 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC(C)N(CCC#N)C(C)C3)nc3scnc23)n[nH]1.
What is the InChIKey of 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is KMHKJMWEXNLCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9S/c1-11-7-15(27-26-11)23-17-16-18(29-10-21-16)25-19(24-17)22-14-8-12(2)28(6-4-5-20)13(3)9-14/h7,10,12-14H,4,6,8-9H2,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile?
3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 411.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 146644889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).