1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea

C30H29F3N8O3 — CID 90480197

IUPAC1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea
SMILESCOc1ccc(CNc2cc(N(C)C(=O)Nc3cccc4c3c(C)nn4Cc3cccc(C(F)(F)F)n3)ncn2)c(OC)c1
InChIInChI=1S/C30H29F3N8O3/c1-18-28-22(8-6-9-23(28)41(39-18)16-20-7-5-10-25(37-20)30(31,32)33)38-29(42)40(2)27-14-26(35-17-36-27)34-15-19-11-12-21(43-3)13-24(19)44-4/h5-14,17H,15-16H2,1-4H3,(H,38,42)(H,34,35,36)
InChIKeyQCYUKPLZOFNLTG-UHFFFAOYSA-N
MW606.61 g/mol
LogP5.89
Rot. Bonds9

About 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea

1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea (PubChem CID 90480197) has the molecular formula C30H29F3N8O3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea.

Molecular Properties

Compound Name1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea
PubChem CID90480197
Molecular FormulaC30H29F3N8O3
Molecular Weight606.61 g/mol
Exact Mass606.23
IUPAC Name1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea
SMILESCOc1ccc(CNc2cc(N(C)C(=O)Nc3cccc4c3c(C)nn4Cc3cccc(C(F)(F)F)n3)ncn2)c(OC)c1
InChIInChI=1S/C30H29F3N8O3/c1-18-28-22(8-6-9-23(28)41(39-18)16-20-7-5-10-25(37-20)30(31,32)33)38-29(42)40(2)27-14-26(35-17-36-27)34-15-19-11-12-21(43-3)13-24(19)44-4/h5-14,17H,15-16H2,1-4H3,(H,38,42)(H,34,35,36)
InChIKeyQCYUKPLZOFNLTG-UHFFFAOYSA-N
XLogP5.89
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea with MolForge

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Related Compounds

US9884048, Example 56
CID 121416619
4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperazine-1-carboxamide
CID 162664280
US10266548, Example 2-39-1
CID 71553966
US10266548, Example 2-53-1
CID 71554229
US10266548, Example 34-3
CID 71554485
2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-N-(pyridin-4-yl)pyrimidin-4-amine
CID 86732434
US10266548, Example 11-1
CID 86732441
N-{2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]pyrimidin-4-yl}-N-(pyridin-4-yl)acetamide
CID 86732448
US10266548, Example 27-1
CID 86732457
N-(2-fluoropyridin-4-yl)-5-methoxy-2-[1-(4-methoxybenzyl)-1H-indazol-3-yl]pyrimidin-4-amine
CID 86732467
US10266548, Example 24-6
CID 89488589
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536180

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea?
The IUPAC name of 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea (CID 90480197) is 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea.
What is the SMILES notation for 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea?
The canonical SMILES for 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea is COc1ccc(CNc2cc(N(C)C(=O)Nc3cccc4c3c(C)nn4Cc3cccc(C(F)(F)F)n3)ncn2)c(OC)c1.
What is the InChIKey of 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea?
The InChIKey is QCYUKPLZOFNLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O3/c1-18-28-22(8-6-9-23(28)41(39-18)16-20-7-5-10-25(37-20)30(31,32)33)38-29(42)40(2)27-14-26(35-17-36-27)34-15-19-11-12-21(43-3)13-24(19)44-4/h5-14,17H,15-16H2,1-4H3,(H,38,42)(H,34,35,36).
What are the key properties of 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea?
1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea has a molecular weight of 606.61 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-1-methyl-3-[3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indazol-4-yl]urea is sourced from PubChem (CID 90480197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).