N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide

C33H37N7O3 — CID 176519739

About N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide (PubChem CID 176519739) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide
• PubChem CID: 176519739
• Molecular Formula: C33H37N7O3
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.30
• IUPAC Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(C2CNCCO2)CC1
• InChI: InChI=1S/C33H37N7O3/c1-4-7-32(41)36-26-18-27(30(42-3)19-29(26)40-15-11-22(12-16-40)31-20-34-14-17-43-31)38-33-35-13-10-25(37-33)24-21-39(2)28-9-6-5-8-23(24)28/h5-10,13,18-19,21-22,31,34H,1,11-12,14-17,20H2,2-3H3,(H,36,41)(H,35,37,38)
• InChIKey: VDXULOPLBCSPKS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 105.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?

The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide (CID 176519739) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide.

What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?

The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(C2CNCCO2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?

The InChIKey is VDXULOPLBCSPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-4-7-32(41)36-26-18-27(30(42-3)19-29(26)40-15-11-22(12-16-40)31-20-34-14-17-43-31)38-33-35-13-10-25(37-33)24-21-39(2)28-9-6-5-8-23(24)28/h5-10,13,18-19,21-22,31,34H,1,11-12,14-17,20H2,2-3H3,(H,36,41)(H,35,37,38).

What are the key properties of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide has a molecular weight of 579.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-2-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176519739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).