3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

C31H44N10O2 — CID 168769015

About 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769015) has the molecular formula C31H44N10O2 and a molecular weight of 591.78 g/mol. Its IUPAC name is 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 168769015
• Molecular Formula: C31H44N10O2
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.38
• IUPAC Name: 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• SMILES: [2H]C([2H])([2H])N1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5ccn[nH]5)nc4C(N)=O)cc3CC)CC2)CC1
• InChI: InChI=1S/C31H44N10O2/c1-3-21-20-23(4-5-26(21)41-12-7-24(8-13-41)40-16-14-39(2)15-17-40)35-31-28(29(32)42)36-27(25-6-11-33-38-25)30(37-31)34-22-9-18-43-19-10-22/h4-6,11,20,22,24H,3,7-10,12-19H2,1-2H3,(H2,32,42)(H,33,38)(H2,34,35,37)/i2D3
• InChIKey: GAXXBCFCIMEHJX-BMSJAHLVSA-N
• XLogP: 3.08
• TPSA: 140.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769015) is 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is [2H]C([2H])([2H])N1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5ccn[nH]5)nc4C(N)=O)cc3CC)CC2)CC1.

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

The InChIKey is GAXXBCFCIMEHJX-BMSJAHLVSA-N. The full InChI is InChI=1S/C31H44N10O2/c1-3-21-20-23(4-5-26(21)41-12-7-24(8-13-41)40-16-14-39(2)15-17-40)35-31-28(29(32)42)36-27(25-6-11-33-38-25)30(37-31)34-22-9-18-43-19-10-22/h4-6,11,20,22,24H,3,7-10,12-19H2,1-2H3,(H2,32,42)(H,33,38)(H2,34,35,37)/i2D3.

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

3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 591.78 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).