5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C28H38FN9 — CID 130255252

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 130255252) has the molecular formula C28H38FN9 and a molecular weight of 519.67 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• PubChem CID: 130255252
• Molecular Formula: C28H38FN9
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.32
• IUPAC Name: 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• SMILES: [H]/N=C/C(=C\N)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCNC(C)(C)C)CC1
• InChI: InChI=1S/C28H38FN9/c1-18-13-20(5-6-22(18)29)23-16-38(12-9-35-28(2,3)4)26(36-23)19-7-10-37(11-8-19)27-24(21(14-30)15-31)25(32)33-17-34-27/h5-6,13-17,19,30,35H,7-12,31H2,1-4H3,(H2,32,33,34)/b21-15+,30-14+
• InChIKey: CCNJWHUQWXDHES-SGUBOMGRSA-N
• XLogP: 4.09
• TPSA: 134.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 130255252) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is [H]/N=C/C(=C\N)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCNC(C)(C)C)CC1.

What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The InChIKey is CCNJWHUQWXDHES-SGUBOMGRSA-N. The full InChI is InChI=1S/C28H38FN9/c1-18-13-20(5-6-22(18)29)23-16-38(12-9-35-28(2,3)4)26(36-23)19-7-10-37(11-8-19)27-24(21(14-30)15-31)25(32)33-17-34-27/h5-6,13-17,19,30,35H,7-12,31H2,1-4H3,(H2,32,33,34)/b21-15+,30-14+.

What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 519.67 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[1-[2-(tert-butylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 130255252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).