3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide

C29H39FN10O2 — CID 168769075

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

3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769075) has the molecular formula C29H39FN10O2 and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 168769075
• Molecular Formula: C29H39FN10O2
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.32
• IUPAC Name: 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCCC5O)c(-c5ccn[nH]5)nc4C(N)=O)cc3F)CC2)CC1
• InChI: InChI=1S/C29H39FN10O2/c1-38-13-15-39(16-14-38)19-8-11-40(12-9-19)23-6-5-18(17-20(23)30)33-29-26(27(31)42)35-25(22-7-10-32-37-22)28(36-29)34-21-3-2-4-24(21)41/h5-7,10,17,19,21,24,41H,2-4,8-9,11-16H2,1H3,(H2,31,42)(H,32,37)(H2,33,34,36)
• InChIKey: BWYMRFNSKLSDOB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 151.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
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-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide (CID 168769075) is 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCCC5O)c(-c5ccn[nH]5)nc4C(N)=O)cc3F)CC2)CC1.

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

The InChIKey is BWYMRFNSKLSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN10O2/c1-38-13-15-39(16-14-38)19-8-11-40(12-9-19)23-6-5-18(17-20(23)30)33-29-26(27(31)42)35-25(22-7-10-32-37-22)28(36-29)34-21-3-2-4-24(21)41/h5-7,10,17,19,21,24,41H,2-4,8-9,11-16H2,1H3,(H2,31,42)(H,32,37)(H2,33,34,36).

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

3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).