3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H30ClF3N8O2 — CID 71035058

About 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 71035058) has the molecular formula C27H30ClF3N8O2 and a molecular weight of 591.04 g/mol. Its IUPAC name is 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 71035058
• Molecular Formula: C27H30ClF3N8O2
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CC(=O)Nc1ncc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(CNC(C)C)c(Cl)c(C(F)(F)F)c3)ccc2C)cn1
• InChI: InChI=1S/C27H30ClF3N8O2/c1-14(2)34-10-18-7-20(9-21(24(18)28)27(29,30)31)38-25(41)17-6-5-15(3)23(8-17)39(33)13-22(32)19-11-35-26(36-12-19)37-16(4)40/h5-9,11-14,34H,10,32-33H2,1-4H3,(H,38,41)(H,35,36,37,40)/b22-13-
• InChIKey: SOSJGUUYLPNLNV-XKZIYDEJSA-N
• XLogP: 4.80
• TPSA: 151.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 71035058) is 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1ncc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(CNC(C)C)c(Cl)c(C(F)(F)F)c3)ccc2C)cn1.

What is the InChIKey of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is SOSJGUUYLPNLNV-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H30ClF3N8O2/c1-14(2)34-10-18-7-20(9-21(24(18)28)27(29,30)31)38-25(41)17-6-5-15(3)23(8-17)39(33)13-22(32)19-11-35-26(36-12-19)37-16(4)40/h5-9,11-14,34H,10,32-33H2,1-4H3,(H,38,41)(H,35,36,37,40)/b22-13-.

What are the key properties of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 591.04 g/mol, XLogP of 4.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 71035058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).