3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine

C19H24N8S — CID 160901439

IUPAC3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine
SMILESC/C=C(\C=N\C)c1cnn2c(Nc3cc(C)ns3)cc(N3CCNCC3)nc12
InChIInChI=1S/C19H24N8S/c1-4-14(11-20-3)15-12-22-27-17(23-18-9-13(2)25-28-18)10-16(24-19(15)27)26-7-5-21-6-8-26/h4,9-12,21,23H,5-8H2,1-3H3/b14-4+,20-11+
InChIKeySPOCEPNIKSFYON-BXFJTMJESA-N
MW396.52 g/mol
LogP2.75
Rot. Bonds5

About 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine

3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine (PubChem CID 160901439) has the molecular formula C19H24N8S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine
PubChem CID160901439
Molecular FormulaC19H24N8S
Molecular Weight396.52 g/mol
Exact Mass396.18
IUPAC Name3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine
SMILESC/C=C(\C=N\C)c1cnn2c(Nc3cc(C)ns3)cc(N3CCNCC3)nc12
InChIInChI=1S/C19H24N8S/c1-4-14(11-20-3)15-12-22-27-17(23-18-9-13(2)25-28-18)10-16(24-19(15)27)26-7-5-21-6-8-26/h4,9-12,21,23H,5-8H2,1-3H3/b14-4+,20-11+
InChIKeySPOCEPNIKSFYON-BXFJTMJESA-N
XLogP2.75
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine (CID 160901439) is 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine is C/C=C(\C=N\C)c1cnn2c(Nc3cc(C)ns3)cc(N3CCNCC3)nc12.
What is the InChIKey of 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine?
The InChIKey is SPOCEPNIKSFYON-BXFJTMJESA-N. The full InChI is InChI=1S/C19H24N8S/c1-4-14(11-20-3)15-12-22-27-17(23-18-9-13(2)25-28-18)10-16(24-19(15)27)26-7-5-21-6-8-26/h4,9-12,21,23H,5-8H2,1-3H3/b14-4+,20-11+.
What are the key properties of 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine?
3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine has a molecular weight of 396.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[(Z)-1-methyliminobut-2-en-2-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 160901439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).