methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate

C32H33F3N6O4 — CID 67406222

IUPACmethyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C32H33F3N6O4/c1-20(2)41-13-11-40(12-14-41)18-22-7-8-23(16-27(22)32(33,34)35)38-30(42)26-6-4-5-21-15-24(9-10-25(21)26)45-29-17-28(36-19-37-29)39-31(43)44-3/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,38,42)(H,36,37,39,43)
InChIKeyAWWQCMOJLLTAAT-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.40
Rot. Bonds8

About methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate

methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate (PubChem CID 67406222) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate
PubChem CID67406222
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC Namemethyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C32H33F3N6O4/c1-20(2)41-13-11-40(12-14-41)18-22-7-8-23(16-27(22)32(33,34)35)38-30(42)26-6-4-5-21-15-24(9-10-25(21)26)45-29-17-28(36-19-37-29)39-31(43)44-3/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,38,42)(H,36,37,39,43)
InChIKeyAWWQCMOJLLTAAT-UHFFFAOYSA-N
XLogP6.40
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate?
The IUPAC name of methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate (CID 67406222) is methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate?
The canonical SMILES for methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate is COC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate?
The InChIKey is AWWQCMOJLLTAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-20(2)41-13-11-40(12-14-41)18-22-7-8-23(16-27(22)32(33,34)35)38-30(42)26-6-4-5-21-15-24(9-10-25(21)26)45-29-17-28(36-19-37-29)39-31(43)44-3/h4-10,15-17,19-20H,11-14,18H2,1-3H3,(H,38,42)(H,36,37,39,43).
What are the key properties of methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate?
methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate has a molecular weight of 622.65 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-4-yl]carbamate is sourced from PubChem (CID 67406222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).