3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

C27H38N10O — CID 168769499

About 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769499) has the molecular formula C27H38N10O and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 168769499
• Molecular Formula: C27H38N10O
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.32
• IUPAC Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• SMILES: CC(C)Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1-c1ccn[nH]1
• InChI: InChI=1S/C27H38N10O/c1-18(2)30-26-23(22-8-11-29-34-22)32-24(25(28)38)27(33-26)31-19-4-6-20(7-5-19)36-12-9-21(10-13-36)37-16-14-35(3)15-17-37/h4-8,11,18,21H,9-10,12-17H2,1-3H3,(H2,28,38)(H,29,34)(H2,30,31,33)
• InChIKey: ZSMSTACCXRDENW-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 131.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769499) is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is CC(C)Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1-c1ccn[nH]1.

What is the InChIKey of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The InChIKey is ZSMSTACCXRDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N10O/c1-18(2)30-26-23(22-8-11-29-34-22)32-24(25(28)38)27(33-26)31-19-4-6-20(7-5-19)36-12-9-21(10-13-36)37-16-14-35(3)15-17-37/h4-8,11,18,21H,9-10,12-17H2,1-3H3,(H2,28,38)(H,29,34)(H2,30,31,33).

What are the key properties of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).