4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide

C40H46N8O5 — CID 163279150

About 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide

4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide (PubChem CID 163279150) has the molecular formula C40H46N8O5 and a molecular weight of 718.86 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide
• PubChem CID: 163279150
• Molecular Formula: C40H46N8O5
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.36
• IUPAC Name: 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C5CC5)cc4)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)C[C@@H]1C
• InChI: InChI=1S/C40H46N8O5/c1-4-36(50)43-33-21-29(11-12-35(33)48-18-17-47(22-25(48)2)30-14-19-53-20-15-30)42-38-40(52)46(3)23-34(44-38)31-13-16-41-37(32(31)24-49)45-39(51)28-9-7-27(8-10-28)26-5-6-26/h4,7-13,16,21,23,25-26,30,49H,1,5-6,14-15,17-20,22,24H2,2-3H3,(H,42,44)(H,43,50)(H,41,45,51)/t25-/m0/s1
• InChIKey: XIMSQBOLAWLJRM-VWLOTQADSA-N
• XLogP: 5.02
• TPSA: 153.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide?

The IUPAC name of 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide (CID 163279150) is 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C5CC5)cc4)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)C[C@@H]1C.

What is the InChIKey of 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide?

The InChIKey is XIMSQBOLAWLJRM-VWLOTQADSA-N. The full InChI is InChI=1S/C40H46N8O5/c1-4-36(50)43-33-21-29(11-12-35(33)48-18-17-47(22-25(48)2)30-14-19-53-20-15-30)42-38-40(52)46(3)23-34(44-38)31-13-16-41-37(32(31)24-49)45-39(51)28-9-7-27(8-10-28)26-5-6-26/h4,7-13,16,21,23,25-26,30,49H,1,5-6,14-15,17-20,22,24H2,2-3H3,(H,42,44)(H,43,50)(H,41,45,51)/t25-/m0/s1.

What are the key properties of 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide?

4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide has a molecular weight of 718.86 g/mol, XLogP of 5.02, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[3-(hydroxymethyl)-4-[4-methyl-6-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 163279150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).