1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C32H30F3N9O3 — CID 68538086

IUPAC1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(N(C(=O)Nc3cccc(C(F)(F)F)c3)C(N)c3cc(Oc4ccc(N)cc4C)ncn3)cc2C)ncn1
InChIInChI=1S/C32H30F3N9O3/c1-18-11-21(36)7-9-25(18)46-28-14-24(39-16-41-28)30(37)44(31(45)43-22-6-4-5-20(13-22)32(33,34)35)23-8-10-26(19(2)12-23)47-29-15-27(38-3)40-17-42-29/h4-17,30H,36-37H2,1-3H3,(H,43,45)(H,38,40,42)
InChIKeyBMSRWTNNVYWLLJ-UHFFFAOYSA-N
MW645.65 g/mol
LogP6.81
Rot. Bonds9

About 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68538086) has the molecular formula C32H30F3N9O3 and a molecular weight of 645.65 g/mol. Its IUPAC name is 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID68538086
Molecular FormulaC32H30F3N9O3
Molecular Weight645.65 g/mol
Exact Mass645.24
IUPAC Name1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(N(C(=O)Nc3cccc(C(F)(F)F)c3)C(N)c3cc(Oc4ccc(N)cc4C)ncn3)cc2C)ncn1
InChIInChI=1S/C32H30F3N9O3/c1-18-11-21(36)7-9-25(18)46-28-14-24(39-16-41-28)30(37)44(31(45)43-22-6-4-5-20(13-22)32(33,34)35)23-8-10-26(19(2)12-23)47-29-15-27(38-3)40-17-42-29/h4-17,30H,36-37H2,1-3H3,(H,43,45)(H,38,40,42)
InChIKeyBMSRWTNNVYWLLJ-UHFFFAOYSA-N
XLogP6.81
TPSA166.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate
CID 88536746
1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50994967
1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50994966
1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 88536844
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98133141
6-(2,3-dimethylphenoxy)-N-methylpyrimidin-4-amine
CID 80864261
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829955
5-amino-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 121356240
5-[6-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394375
N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25057284
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea
CID 23153028

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 68538086) is 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2ccc(N(C(=O)Nc3cccc(C(F)(F)F)c3)C(N)c3cc(Oc4ccc(N)cc4C)ncn3)cc2C)ncn1.
What is the InChIKey of 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BMSRWTNNVYWLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O3/c1-18-11-21(36)7-9-25(18)46-28-14-24(39-16-41-28)30(37)44(31(45)43-22-6-4-5-20(13-22)32(33,34)35)23-8-10-26(19(2)12-23)47-29-15-27(38-3)40-17-42-29/h4-17,30H,36-37H2,1-3H3,(H,43,45)(H,38,40,42).
What are the key properties of 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 645.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[6-(4-amino-2-methylphenoxy)pyrimidin-4-yl]methyl]-1-[3-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68538086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).