6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C25H22F2N6O3 — CID 123759565

About 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 123759565) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 123759565
• Molecular Formula: C25H22F2N6O3
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.17
• IUPAC Name: 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• SMILES: C=CCC(F)(F)c1ccc(Oc2ccc(-c3nc(NC(C)C(N)=O)cc(C(N)=O)n3)cc2)cc1C#N
• InChI: InChI=1S/C25H22F2N6O3/c1-3-10-25(26,27)19-9-8-18(11-16(19)13-28)36-17-6-4-15(5-7-17)24-32-20(23(30)35)12-21(33-24)31-14(2)22(29)34/h3-9,11-12,14H,1,10H2,2H3,(H2,29,34)(H2,30,35)(H,31,32,33)
• InChIKey: VDPFRJQLRLHTSJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 157.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 123759565) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide is C=CCC(F)(F)c1ccc(Oc2ccc(-c3nc(NC(C)C(N)=O)cc(C(N)=O)n3)cc2)cc1C#N.

What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The InChIKey is VDPFRJQLRLHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-3-10-25(26,27)19-9-8-18(11-16(19)13-28)36-17-6-4-15(5-7-17)24-32-20(23(30)35)12-21(33-24)31-14(2)22(29)34/h3-9,11-12,14H,1,10H2,2H3,(H2,29,34)(H2,30,35)(H,31,32,33).

What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 492.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123759565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).