6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide

C29H27N11O — CID 137381918

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide (PubChem CID 137381918) has the molecular formula C29H27N11O and a molecular weight of 545.61 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
• PubChem CID: 137381918
• Molecular Formula: C29H27N11O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
• SMILES: CN1CCN(c2cnncc2NC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)CC1
• InChI: InChI=1S/C29H27N11O/c1-39-8-10-40(11-9-39)26-17-32-31-16-25(26)36-29(41)24-13-18-2-3-19(14-23(18)35-24)28-30-7-6-27(37-28)34-21-4-5-22-20(12-21)15-33-38-22/h2-7,12-17,35H,8-11H2,1H3,(H,33,38)(H,30,34,37)(H,32,36,41)
• InChIKey: HCUIPCDOXSRHRC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide?

The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide (CID 137381918) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide is CN1CCN(c2cnncc2NC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)CC1.

What is the InChIKey of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide?

The InChIKey is HCUIPCDOXSRHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O/c1-39-8-10-40(11-9-39)26-17-32-31-16-25(26)36-29(41)24-13-18-2-3-19(14-23(18)35-24)28-30-7-6-27(37-28)34-21-4-5-22-20(12-21)15-33-38-22/h2-7,12-17,35H,8-11H2,1H3,(H,33,38)(H,30,34,37)(H,32,36,41).

What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide?

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137381918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).