5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide

C32H42N8O2 — CID 168769391

About 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide

5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide (PubChem CID 168769391) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide
• PubChem CID: 168769391
• Molecular Formula: C32H42N8O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.34
• IUPAC Name: 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(N[C@@H]5CCC[C@H]5O)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1
• InChI: InChI=1S/C32H42N8O2/c1-38-18-20-40(21-19-38)25-14-16-39(17-15-25)24-12-10-23(11-13-24)34-32-29(30(33)42)36-28(22-6-3-2-4-7-22)31(37-32)35-26-8-5-9-27(26)41/h2-4,6-7,10-13,25-27,41H,5,8-9,14-21H2,1H3,(H2,33,42)(H2,34,35,37)/t26-,27-/m1/s1
• InChIKey: HDSWOHHTXFTFGF-KAYWLYCHSA-N
• XLogP: 3.53
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	3.53
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 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide?

The IUPAC name of 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide (CID 168769391) is 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide?

The canonical SMILES for 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(N[C@@H]5CCC[C@H]5O)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1.

What is the InChIKey of 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide?

The InChIKey is HDSWOHHTXFTFGF-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-38-18-20-40(21-19-38)25-14-16-39(17-15-25)24-12-10-23(11-13-24)34-32-29(30(33)42)36-28(22-6-3-2-4-7-22)31(37-32)35-26-8-5-9-27(26)41/h2-4,6-7,10-13,25-27,41H,5,8-9,14-21H2,1H3,(H2,33,42)(H2,34,35,37)/t26-,27-/m1/s1.

What are the key properties of 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide?

5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide has a molecular weight of 570.74 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 168769391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).