(1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine

C10H13N7 — CID 166898024

IUPAC(1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine
SMILESCc1[nH]nc2c(NC(/C=C\N)=C/N)ncnc12
InChIInChI=1S/C10H13N7/c1-6-8-9(17-16-6)10(14-5-13-8)15-7(4-12)2-3-11/h2-5H,11-12H2,1H3,(H,16,17)(H,13,14,15)/b3-2-,7-4+
InChIKeyMFHCHAXAGSWHPK-UDJLOATDSA-N
MW231.26 g/mol
LogP0.35
Rot. Bonds3

About (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine

(1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine (PubChem CID 166898024) has the molecular formula C10H13N7 and a molecular weight of 231.26 g/mol. Its IUPAC name is (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine
PubChem CID166898024
Molecular FormulaC10H13N7
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name(1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine
SMILESCc1[nH]nc2c(NC(/C=C\N)=C/N)ncnc12
InChIInChI=1S/C10H13N7/c1-6-8-9(17-16-6)10(14-5-13-8)15-7(4-12)2-3-11/h2-5H,11-12H2,1H3,(H,16,17)(H,13,14,15)/b3-2-,7-4+
InChIKeyMFHCHAXAGSWHPK-UDJLOATDSA-N
XLogP0.35
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine (CID 166898024) is (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine is Cc1[nH]nc2c(NC(/C=C\N)=C/N)ncnc12.
What is the InChIKey of (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine?
The InChIKey is MFHCHAXAGSWHPK-UDJLOATDSA-N. The full InChI is InChI=1S/C10H13N7/c1-6-8-9(17-16-6)10(14-5-13-8)15-7(4-12)2-3-11/h2-5H,11-12H2,1H3,(H,16,17)(H,13,14,15)/b3-2-,7-4+.
What are the key properties of (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine?
(1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine has a molecular weight of 231.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-N-(3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl)buta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 166898024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).