1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea

C32H38FN7O3 — CID 145016536

IUPAC1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC2=CC(N(C(=O)NCc3cccc(F)c3)c3ccc(N4CCN(C)CC4)cc3)=NCN2C)c(OC)c1
InChIInChI=1S/C32H38FN7O3/c1-37-14-16-39(17-15-37)25-8-10-26(11-9-25)40(32(41)34-21-23-6-5-7-24(33)18-23)30-20-31(38(2)22-35-30)36-28-13-12-27(42-3)19-29(28)43-4/h5-13,18-20,36H,14-17,21-22H2,1-4H3,(H,34,41)
InChIKeyKAFOVDJPTNVPRZ-UHFFFAOYSA-N
MW587.70 g/mol
LogP4.57
Rot. Bonds8

About 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 145016536) has the molecular formula C32H38FN7O3 and a molecular weight of 587.70 g/mol. Its IUPAC name is 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID145016536
Molecular FormulaC32H38FN7O3
Molecular Weight587.70 g/mol
Exact Mass587.30
IUPAC Name1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC2=CC(N(C(=O)NCc3cccc(F)c3)c3ccc(N4CCN(C)CC4)cc3)=NCN2C)c(OC)c1
InChIInChI=1S/C32H38FN7O3/c1-37-14-16-39(17-15-37)25-8-10-26(11-9-25)40(32(41)34-21-23-6-5-7-24(33)18-23)30-20-31(38(2)22-35-30)36-28-13-12-27(42-3)19-29(28)43-4/h5-13,18-20,36H,14-17,21-22H2,1-4H3,(H,34,41)
InChIKeyKAFOVDJPTNVPRZ-UHFFFAOYSA-N
XLogP4.57
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)urea
CID 6465840
N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide
CID 24885016
1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 44426138
1-(2,4-Dimethoxyphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989562
N-(2,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807234
1-(2,4-Dimethoxyphenyl)-3-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)urea
CID 3581909
3-(2,4-Dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
CID 20908264
1-(2,4-Dimethoxyphenyl)-3-(2-(4-(4-fluorophenyl)piperazin-1-yl)ethyl)urea
CID 45560389
1-[1,3-Bis(4-fluorophenyl)propan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 46286169
4-(4-hydroxy-2-methoxyphenyl)-N'-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 20157464
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-phenylethyl]urea
CID 21994264
1-(2,4-Dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea
CID 59116859

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 145016536) is 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea is COc1ccc(NC2=CC(N(C(=O)NCc3cccc(F)c3)c3ccc(N4CCN(C)CC4)cc3)=NCN2C)c(OC)c1.
What is the InChIKey of 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is KAFOVDJPTNVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O3/c1-37-14-16-39(17-15-37)25-8-10-26(11-9-25)40(32(41)34-21-23-6-5-7-24(33)18-23)30-20-31(38(2)22-35-30)36-28-13-12-27(42-3)19-29(28)43-4/h5-13,18-20,36H,14-17,21-22H2,1-4H3,(H,34,41).
What are the key properties of 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 587.70 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dimethoxyanilino)-1-methyl-2H-pyrimidin-4-yl]-3-[(3-fluorophenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 145016536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).