methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate

C24H27FN6O3 — CID 87887856

IUPACmethyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate
SMILESCOOC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)n1
InChIInChI=1S/C24H27FN6O3/c1-17-16-30(14-13-29(17)2)21-10-9-18(15-20(21)25)27-23-26-12-11-22(28-23)31(24(32)34-33-3)19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,26,27,28)
InChIKeyGWWWWDDKPQWTTN-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.34
Rot. Bonds6

About methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate

methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate (PubChem CID 87887856) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate.

Molecular Properties

Compound Namemethyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate
PubChem CID87887856
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Namemethyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate
SMILESCOOC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)n1
InChIInChI=1S/C24H27FN6O3/c1-17-16-30(14-13-29(17)2)21-10-9-18(15-20(21)25)27-23-26-12-11-22(28-23)31(24(32)34-33-3)19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,26,27,28)
InChIKeyGWWWWDDKPQWTTN-UHFFFAOYSA-N
XLogP4.34
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 65
CID 5330251
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 68
CID 5330254
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
Pyrido[2,3-d]pyrimidin-7-one 6
CID 5330334
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 15
CID 5330342
Pyrido[2,3-d]pyrimidin-7-one 16
CID 5330343
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate?
The IUPAC name of methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate (CID 87887856) is methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate.
What is the SMILES notation for methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate?
The canonical SMILES for methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate is COOC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)n1.
What is the InChIKey of methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate?
The InChIKey is GWWWWDDKPQWTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-17-16-30(14-13-29(17)2)21-10-9-18(15-20(21)25)27-23-26-12-11-22(28-23)31(24(32)34-33-3)19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,26,27,28).
What are the key properties of methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate?
methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate has a molecular weight of 466.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate is sourced from PubChem (CID 87887856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).