(1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine

C24H23N9 — CID 137382051

About (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine

(1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine (PubChem CID 137382051) has the molecular formula C24H23N9 and a molecular weight of 437.51 g/mol. Its IUPAC name is (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine.

Molecular Properties

• Compound Name: (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine
• PubChem CID: 137382051
• Molecular Formula: C24H23N9
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.21
• IUPAC Name: (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine
• SMILES: N/C=C\C(=C/N)NCc1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
• InChI: InChI=1S/C24H23N9/c25-7-5-19(12-26)28-14-20-9-15-1-2-16(11-22(15)30-20)24-27-8-6-23(32-24)31-18-3-4-21-17(10-18)13-29-33-21/h1-13,28,30H,14,25-26H2,(H,29,33)(H,27,31,32)/b7-5-,19-12+
• InChIKey: SFESCOHPEORRJK-OXPFDOORSA-N
• XLogP: 3.61
• TPSA: 146.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine?

The IUPAC name of (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine (CID 137382051) is (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine.

What is the SMILES notation for (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine?

The canonical SMILES for (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine is N/C=C\C(=C/N)NCc1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.

What is the InChIKey of (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine?

The InChIKey is SFESCOHPEORRJK-OXPFDOORSA-N. The full InChI is InChI=1S/C24H23N9/c25-7-5-19(12-26)28-14-20-9-15-1-2-16(11-22(15)30-20)24-27-8-6-23(32-24)31-18-3-4-21-17(10-18)13-29-33-21/h1-13,28,30H,14,25-26H2,(H,29,33)(H,27,31,32)/b7-5-,19-12+.

What are the key properties of (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine?

(1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine has a molecular weight of 437.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-2-N-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]methyl]buta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 137382051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).