4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one

C24H28ClFN6O — CID 156645196

IUPAC4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one
SMILESC=C(N)C(c1ccc(F)cc1)N1CC(CC)N(c2nc(=O)[nH]c3ccc(Cl)nc23)C[C@H]1CC
InChIInChI=1S/C24H28ClFN6O/c1-4-17-13-32(23-21-19(28-24(33)30-23)10-11-20(25)29-21)18(5-2)12-31(17)22(14(3)27)15-6-8-16(26)9-7-15/h6-11,17-18,22H,3-5,12-13,27H2,1-2H3,(H,28,30,33)/t17-,18?,22?/m1/s1
InChIKeyWNYUZQFUNHHVMD-PDDLGQBUSA-N
MW470.98 g/mol
LogP4.00
Rot. Bonds6

About 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one

4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one (PubChem CID 156645196) has the molecular formula C24H28ClFN6O and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one
PubChem CID156645196
Molecular FormulaC24H28ClFN6O
Molecular Weight470.98 g/mol
Exact Mass470.20
IUPAC Name4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one
SMILESC=C(N)C(c1ccc(F)cc1)N1CC(CC)N(c2nc(=O)[nH]c3ccc(Cl)nc23)C[C@H]1CC
InChIInChI=1S/C24H28ClFN6O/c1-4-17-13-32(23-21-19(28-24(33)30-23)10-11-20(25)29-21)18(5-2)12-31(17)22(14(3)27)15-6-8-16(26)9-7-15/h6-11,17-18,22H,3-5,12-13,27H2,1-2H3,(H,28,30,33)/t17-,18?,22?/m1/s1
InChIKeyWNYUZQFUNHHVMD-PDDLGQBUSA-N
XLogP4.00
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one (CID 156645196) is 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one is C=C(N)C(c1ccc(F)cc1)N1CC(CC)N(c2nc(=O)[nH]c3ccc(Cl)nc23)C[C@H]1CC.
What is the InChIKey of 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one?
The InChIKey is WNYUZQFUNHHVMD-PDDLGQBUSA-N. The full InChI is InChI=1S/C24H28ClFN6O/c1-4-17-13-32(23-21-19(28-24(33)30-23)10-11-20(25)29-21)18(5-2)12-31(17)22(14(3)27)15-6-8-16(26)9-7-15/h6-11,17-18,22H,3-5,12-13,27H2,1-2H3,(H,28,30,33)/t17-,18?,22?/m1/s1.
What are the key properties of 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one?
4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one has a molecular weight of 470.98 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156645196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).