4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one

C28H40ClN5O4 — CID 163936555

About 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one (PubChem CID 163936555) has the molecular formula C28H40ClN5O4 and a molecular weight of 546.11 g/mol. Its IUPAC name is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-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]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one
• PubChem CID: 163936555
• Molecular Formula: C28H40ClN5O4
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.28
• IUPAC Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-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(N3CCC(OC(C)C)CC3)n2)c1
• InChI: InChI=1S/C28H40ClN5O4/c1-16(2)38-21-9-11-34(12-10-21)28-17(3)26(25(18(4)30)19(5)35)32-27(33-28)23-13-22(7-8-24(23)29)37-15-20(36)14-31-6/h7-8,13,16,20-21,31,36H,9-12,14-15,30H2,1-6H3/t20-/m1/s1
• InChIKey: VYCMGSMMRXZSPP-HXUWFJFHSA-N
• XLogP: 3.74
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	3.74
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]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-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]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one (CID 163936555) is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-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]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-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]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-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(N3CCC(OC(C)C)CC3)n2)c1.

What is the InChIKey of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one?

The InChIKey is VYCMGSMMRXZSPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H40ClN5O4/c1-16(2)38-21-9-11-34(12-10-21)28-17(3)26(25(18(4)30)19(5)35)32-27(33-28)23-13-22(7-8-24(23)29)37-15-20(36)14-31-6/h7-8,13,16,20-21,31,36H,9-12,14-15,30H2,1-6H3/t20-/m1/s1.

What are the key properties of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one?

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one has a molecular weight of 546.11 g/mol, XLogP of 3.74, 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]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one is sourced from PubChem (CID 163936555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).