4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one

C25H29ClF2N6O3 — CID 163711867

About 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one (PubChem CID 163711867) has the molecular formula C25H29ClF2N6O3 and a molecular weight of 535.00 g/mol. Its IUPAC name is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one
• PubChem CID: 163711867
• Molecular Formula: C25H29ClF2N6O3
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one
• SMILES: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(-c3cnn(CC(F)F)c3)n2)c1
• InChI: InChI=1S/C25H29ClF2N6O3/c1-13-23(16-8-31-34(10-16)11-21(27)28)32-25(33-24(13)22(14(2)29)15(3)35)19-7-18(5-6-20(19)26)37-12-17(36)9-30-4/h5-8,10,17,21,30,36H,9,11-12,29H2,1-4H3/t17-/m1/s1
• InChIKey: BRJCODASBZTFLY-QGZVFWFLSA-N
• XLogP: 3.47
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	3.47
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 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one (CID 163711867) is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one.

What is the SMILES notation for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The canonical SMILES for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(-c3cnn(CC(F)F)c3)n2)c1.

What is the InChIKey of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The InChIKey is BRJCODASBZTFLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClF2N6O3/c1-13-23(16-8-31-34(10-16)11-21(27)28)32-25(33-24(13)22(14(2)29)15(3)35)19-7-18(5-6-20(19)26)37-12-17(36)9-30-4/h5-8,10,17,21,30,36H,9,11-12,29H2,1-4H3/t17-/m1/s1.

What are the key properties of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one?

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one has a molecular weight of 535.00 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one is sourced from PubChem (CID 163711867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).