2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine

C26H27F2N7 — CID 163281315

About 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine

2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 163281315) has the molecular formula C26H27F2N7 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine
• PubChem CID: 163281315
• Molecular Formula: C26H27F2N7
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.23
• IUPAC Name: 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine
• SMILES: C=CC(=C)Nc1ccc(F)c(Nc2nc(NC(/C=N/C)=C/N)ncc2-c2cc(F)cc(CC)c2)c1
• InChI: InChI=1S/C26H27F2N7/c1-5-16(3)32-20-7-8-23(28)24(12-20)34-25-22(18-9-17(6-2)10-19(27)11-18)15-31-26(35-25)33-21(13-29)14-30-4/h5,7-15,32H,1,3,6,29H2,2,4H3,(H2,31,33,34,35)/b21-13+,30-14+
• InChIKey: IWZBMLRHYUJJFD-BSUMQTGJSA-N
• XLogP: 5.75
• TPSA: 100.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine (CID 163281315) is 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine is C=CC(=C)Nc1ccc(F)c(Nc2nc(NC(/C=N/C)=C/N)ncc2-c2cc(F)cc(CC)c2)c1.

What is the InChIKey of 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine?

The InChIKey is IWZBMLRHYUJJFD-BSUMQTGJSA-N. The full InChI is InChI=1S/C26H27F2N7/c1-5-16(3)32-20-7-8-23(28)24(12-20)34-25-22(18-9-17(6-2)10-19(27)11-18)15-31-26(35-25)33-21(13-29)14-30-4/h5,7-15,32H,1,3,6,29H2,2,4H3,(H2,31,33,34,35)/b21-13+,30-14+.

What are the key properties of 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine?

2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 475.55 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163281315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).